(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C22H19N3O4S — CID 56637801

IUPAC(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)C(C=Cc3ccncc3)=CS[C@@H]12
InChIInChI=1S/C22H19N3O4S/c26-17(12-15-4-2-1-3-5-15)24-18-20(27)25-19(22(28)29)16(13-30-21(18)25)7-6-14-8-10-23-11-9-14/h1-11,13,18-19,21H,12H2,(H,24,26)(H,28,29)/t18?,19?,21-/m0/s1
InChIKeyZEIAKGGZMSQOFM-GRERDSQWSA-N
MW421.48 g/mol
LogP2.07
Rot. Bonds6

About (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 56637801) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
PubChem CID56637801
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)C(C=Cc3ccncc3)=CS[C@@H]12
InChIInChI=1S/C22H19N3O4S/c26-17(12-15-4-2-1-3-5-15)24-18-20(27)25-19(22(28)29)16(13-30-21(18)25)7-6-14-8-10-23-11-9-14/h1-11,13,18-19,21H,12H2,(H,24,26)(H,28,29)/t18?,19?,21-/m0/s1
InChIKeyZEIAKGGZMSQOFM-GRERDSQWSA-N
XLogP2.07
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88632470
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 18604298
(2R,6S,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70635679
tert-butyl (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10895579
benzhydryl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 69010909
(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 54439714
(6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70636277
benzhydryl (6S)-3-carbonochloridoyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 54377522
benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 57220147
(6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70635937
(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 124637560

Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The IUPAC name of (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 56637801) is (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)C(C=Cc3ccncc3)=CS[C@@H]12.
What is the InChIKey of (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The InChIKey is ZEIAKGGZMSQOFM-GRERDSQWSA-N. The full InChI is InChI=1S/C22H19N3O4S/c26-17(12-15-4-2-1-3-5-15)24-18-20(27)25-19(22(28)29)16(13-30-21(18)25)7-6-14-8-10-23-11-9-14/h1-11,13,18-19,21H,12H2,(H,24,26)(H,28,29)/t18?,19?,21-/m0/s1.
What are the key properties of (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 421.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 56637801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).