(6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H15BrN2O4S3 — CID 67658313

About (6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67658313) has the molecular formula C19H15BrN2O4S3 and a molecular weight of 511.44 g/mol. Its IUPAC name is (6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67658313
• Molecular Formula: C19H15BrN2O4S3
• Molecular Weight: 511.44 g/mol
• Exact Mass: 509.94
• IUPAC Name: (6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3Br)CS[C@H]12
• InChI: InChI=1S/C19H15BrN2O4S3/c20-11-5-1-2-6-12(11)29-13-9-28-18-15(17(24)22(18)16(13)19(25)26)21-14(23)8-10-4-3-7-27-10/h1-7,15,18H,8-9H2,(H,21,23)(H,25,26)/t15-,18-/m1/s1
• InChIKey: QQSLJHFBFDCSSD-CRAIPNDOSA-N
• XLogP: 3.54
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.44
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67658313) is (6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3Br)CS[C@H]12.

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

The InChIKey is QQSLJHFBFDCSSD-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H15BrN2O4S3/c20-11-5-1-2-6-12(11)29-13-9-28-18-15(17(24)22(18)16(13)19(25)26)21-14(23)8-10-4-3-7-27-10/h1-7,15,18H,8-9H2,(H,21,23)(H,25,26)/t15-,18-/m1/s1.

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

(6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 511.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(2-bromophenyl)sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67658313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).