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

C17H14ClN3O4S2 — CID 54064880

IUPAC(6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1cccc2sccc12
InChIInChI=1S/C17H14ClN3O4S2/c18-9-6-27-16-12(15(23)21(16)13(9)17(24)25)20-14(22)11(19)8-2-1-3-10-7(8)4-5-26-10/h1-5,11-12,16H,6,19H2,(H,20,22)(H,24,25)/t11?,12-,16+/m1/s1
InChIKeyMCGKJZSGDOGTPN-KMQIDDJNSA-N
MW423.90 g/mol
LogP1.84
Rot. Bonds4

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

(6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54064880) has the molecular formula C17H14ClN3O4S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54064880
Molecular FormulaC17H14ClN3O4S2
Molecular Weight423.90 g/mol
Exact Mass423.01
IUPAC Name(6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1cccc2sccc12
InChIInChI=1S/C17H14ClN3O4S2/c18-9-6-27-16-12(15(23)21(16)13(9)17(24)25)20-14(22)11(19)8-2-1-3-10-7(8)4-5-26-10/h1-5,11-12,16H,6,19H2,(H,20,22)(H,24,25)/t11?,12-,16+/m1/s1
InChIKeyMCGKJZSGDOGTPN-KMQIDDJNSA-N
XLogP1.84
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
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
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
(6R,7R)-7-[[(2R)-2-amino-2-(2,3,4,5,6-pentadeuteriophenyl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 46780201
(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
(6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170454852
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
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
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
(6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70617977
3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123756663

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54064880) is (6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1cccc2sccc12.
What is the InChIKey of (6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MCGKJZSGDOGTPN-KMQIDDJNSA-N. The full InChI is InChI=1S/C17H14ClN3O4S2/c18-9-6-27-16-12(15(23)21(16)13(9)17(24)25)20-14(22)11(19)8-2-1-3-10-7(8)4-5-26-10/h1-5,11-12,16H,6,19H2,(H,20,22)(H,24,25)/t11?,12-,16+/m1/s1.
What are the key properties of (6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 423.90 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[2-amino-2-(1-benzothiophen-4-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54064880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).