4-THIA-2,6-DIAZABICYCLO(3.2.0)HEPT-2-ENE-6-ACETIC ACID, .ALPHA.-(1-METHYLETHENYL)-7-OXO-3-(PHENYLMETHYL)-, (4-NITROPHENYL)METHYL ESTER, (.ALPHA.R,1R,5R)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H21N3O5S
Molecular Weight	451.495
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0
Stereo Comments	Assumed chiral

SHOW SMILES / InChI

Structure of 4-THIA-2,6-DIAZABICYCLO(3.2.0)HEPT-2-ENE-6-ACETIC ACID, .ALPHA.-(1-METHYLETHENYL)-7-OXO-3-(PHENYLMETHYL)-, (4-NITROPHENYL)METHYL ESTER, (.ALPHA.R,1R,5R)-

Structure Search

SMILES

CC(=C)[C@@H](N1[C@@H]2SC(CC3=CC=CC=C3)=N[C@@H]2C1=O)C(=O)OCC4=CC=C(C=C4)[N+]([O-])=O

InChI

InChIKey=VQOPKBVRTFJEKQ-KCZVDYSFSA-N

InChI=1S/C23H21N3O5S/c1-14(2)20(23(28)31-13-16-8-10-17(11-9-16)26(29)30)25-21(27)19-22(25)32-18(24-19)12-15-6-4-3-5-7-15/h3-11,19-20,22H,1,12-13H2,2H3/t19-,20-,22-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C23H21N3O5S
Molecular Weight	451.495
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:12:46 GMT 2025` Edited by `admin` on `Mon Mar 31 18:12:46 GMT 2025`
Record UNII	5WEOOHQ3XY
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-THIA-2,6-DIAZABICYCLO(3.2.0)HEPT-2-ENE-6-ACETIC ACID, .ALPHA.-(1-METHYLETHENYL)-7-OXO-3-(PHENYLMETHYL)-, (4-NITROPHENYL)METHYL ESTER, (.ALPHA.R,1R,5R)-

Preferred Name

English

Code System Code Type Description

FDA UNII

5WEOOHQ3XY

Created by admin on Mon Mar 31 18:12:46 GMT 2025 , Edited by admin on Mon Mar 31 18:12:46 GMT 2025

PRIMARY

CAS

50272-96-3

Created by admin on Mon Mar 31 18:12:46 GMT 2025 , Edited by admin on Mon Mar 31 18:12:46 GMT 2025

ALTERNATIVE

PUBCHEM

131635131

Created by admin on Mon Mar 31 18:12:46 GMT 2025 , Edited by admin on Mon Mar 31 18:12:46 GMT 2025

PRIMARY

CAS

70896-92-3

Created by admin on Mon Mar 31 18:12:46 GMT 2025 , Edited by admin on Mon Mar 31 18:12:46 GMT 2025

PRIMARY