(6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H20N4O4S — CID 29089608

IUPAC(6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C24H20N4O4S/c1-14-13-33-23-19(22(30)28(23)20(14)24(31)32)25-21(29)17-12-27(16-10-6-3-7-11-16)26-18(17)15-8-4-2-5-9-15/h2-12,19,23H,13H2,1H3,(H,25,29)(H,31,32)/t19-,23-/m0/s1
InChIKeyFGWFXCNGWQJJSC-CVDCTZTESA-N
MW460.52 g/mol
LogP2.91
Rot. Bonds5

About (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 29089608) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID29089608
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name(6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C24H20N4O4S/c1-14-13-33-23-19(22(30)28(23)20(14)24(31)32)25-21(29)17-12-27(16-10-6-3-7-11-16)26-18(17)15-8-4-2-5-9-15/h2-12,19,23H,13H2,1H3,(H,25,29)(H,31,32)/t19-,23-/m0/s1
InChIKeyFGWFXCNGWQJJSC-CVDCTZTESA-N
XLogP2.91
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-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)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
sodium 7-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90482972
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
4-[(1,3-diphenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229120
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 46540299
(6R,7S)-7-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51389493
sodium;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040685
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
(6R,7S)-3-methyl-7-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51390704
1-(4-methylphenyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]-3-phenylpyrazole-4-carboxamide
CID 32541952
N-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 9204822

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 29089608) is (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2SC1.
What is the InChIKey of (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FGWFXCNGWQJJSC-CVDCTZTESA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-14-13-33-23-19(22(30)28(23)20(14)24(31)32)25-21(29)17-12-27(16-10-6-3-7-11-16)26-18(17)15-8-4-2-5-9-15/h2-12,19,23H,13H2,1H3,(H,25,29)(H,31,32)/t19-,23-/m0/s1.
What are the key properties of (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 460.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 29089608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).