(6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H16ClN3O4S2 — CID 22828577

IUPAC(6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]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(NC(=O)CNc3cc4c(Cl)cccc4s3)[C@@H]2SC1
InChIInChI=1S/C18H16ClN3O4S2/c1-8-7-27-17-14(16(24)22(17)15(8)18(25)26)21-12(23)6-20-13-5-9-10(19)3-2-4-11(9)28-13/h2-5,14,17,20H,6-7H2,1H3,(H,21,23)(H,25,26)/t14?,17-/m0/s1
InChIKeyUFQJBYDFYIPVFY-JRZJBTRGSA-N
MW437.93 g/mol
LogP2.73
Rot. Bonds5

About (6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22828577) has the molecular formula C18H16ClN3O4S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is (6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22828577
Molecular FormulaC18H16ClN3O4S2
Molecular Weight437.93 g/mol
Exact Mass437.03
IUPAC Name(6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]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(NC(=O)CNc3cc4c(Cl)cccc4s3)[C@@H]2SC1
InChIInChI=1S/C18H16ClN3O4S2/c1-8-7-27-17-14(16(24)22(17)15(8)18(25)26)21-12(23)6-20-13-5-9-10(19)3-2-4-11(9)28-13/h2-5,14,17,20H,6-7H2,1H3,(H,21,23)(H,25,26)/t14?,17-/m0/s1
InChIKeyUFQJBYDFYIPVFY-JRZJBTRGSA-N
XLogP2.73
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]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

(6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828874
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88725845
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54362234
(6S)-3-methyl-7-[(2-nitroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54081443
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
(7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10187847
7-[[(2S)-2-amino-2-(1-benzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57402763
7-[[2-amino-2-(1-benzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14021702
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22828577) is (6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]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)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]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(NC(=O)CNc3cc4c(Cl)cccc4s3)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UFQJBYDFYIPVFY-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H16ClN3O4S2/c1-8-7-27-17-14(16(24)22(17)15(8)18(25)26)21-12(23)6-20-13-5-9-10(19)3-2-4-11(9)28-13/h2-5,14,17,20H,6-7H2,1H3,(H,21,23)(H,25,26)/t14?,17-/m0/s1.
What are the key properties of (6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 437.93 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22828577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).