(6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C27H20N4O4S3 — CID 67658314

About (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67658314) has the molecular formula C27H20N4O4S3 and a molecular weight of 560.68 g/mol. Its IUPAC name is (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67658314
• Molecular Formula: C27H20N4O4S3
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.06
• IUPAC Name: (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: N#Cc1ccc(-c2ccccc2SC2(C(=O)O)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N3C2)cc1C#N
• InChI: InChI=1S/C27H20N4O4S3/c28-12-17-8-7-16(10-18(17)13-29)20-5-1-2-6-21(20)38-27(26(34)35)14-31-24(33)23(25(31)37-15-27)30-22(32)11-19-4-3-9-36-19/h1-10,23,25H,11,14-15H2,(H,30,32)(H,34,35)/t23-,25-,27?/m1/s1
• InChIKey: QYUITUFCUHVFFL-KZIPUZRUSA-N
• XLogP: 3.72
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67658314) is (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is N#Cc1ccc(-c2ccccc2SC2(C(=O)O)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N3C2)cc1C#N.

What is the InChIKey of (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is QYUITUFCUHVFFL-KZIPUZRUSA-N. The full InChI is InChI=1S/C27H20N4O4S3/c28-12-17-8-7-16(10-18(17)13-29)20-5-1-2-6-21(20)38-27(26(34)35)14-31-24(33)23(25(31)37-15-27)30-22(32)11-19-4-3-9-36-19/h1-10,23,25H,11,14-15H2,(H,30,32)(H,34,35)/t23-,25-,27?/m1/s1.

What are the key properties of (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 560.68 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[2-(3,4-dicyanophenyl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67658314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).