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

C23H21BrN4O4S3 — CID 67712912

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

(6R,7R)-3-[3-bromo-4-(1-methylimidazol-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67712912) has the molecular formula C23H21BrN4O4S3 and a molecular weight of 593.55 g/mol. Its IUPAC name is (6R,7R)-3-[3-bromo-4-(1-methylimidazol-2-yl)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-[3-bromo-4-(1-methylimidazol-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67712912
• Molecular Formula: C23H21BrN4O4S3
• Molecular Weight: 593.55 g/mol
• Exact Mass: 591.99
• IUPAC Name: (6R,7R)-3-[3-bromo-4-(1-methylimidazol-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Cn1ccnc1-c1ccc(SC2(C(=O)O)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N3C2)cc1Br
• InChI: InChI=1S/C23H21BrN4O4S3/c1-27-7-6-25-19(27)15-5-4-14(9-16(15)24)35-23(22(31)32)11-28-20(30)18(21(28)34-12-23)26-17(29)10-13-3-2-8-33-13/h2-9,18,21H,10-12H2,1H3,(H,26,29)(H,31,32)/t18-,21-,23?/m1/s1
• InChIKey: QMZIMMZREVKYMV-VPPMAKIDSA-N
• XLogP: 3.47
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[3-bromo-4-(1-methylimidazol-2-yl)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-[3-bromo-4-(1-methylimidazol-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67712912) is (6R,7R)-3-[3-bromo-4-(1-methylimidazol-2-yl)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-[3-bromo-4-(1-methylimidazol-2-yl)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-[3-bromo-4-(1-methylimidazol-2-yl)phenyl]sulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cn1ccnc1-c1ccc(SC2(C(=O)O)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N3C2)cc1Br.

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

The InChIKey is QMZIMMZREVKYMV-VPPMAKIDSA-N. The full InChI is InChI=1S/C23H21BrN4O4S3/c1-27-7-6-25-19(27)15-5-4-14(9-16(15)24)35-23(22(31)32)11-28-20(30)18(21(28)34-12-23)26-17(29)10-13-3-2-8-33-13/h2-9,18,21H,10-12H2,1H3,(H,26,29)(H,31,32)/t18-,21-,23?/m1/s1.

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

(6R,7R)-3-[3-bromo-4-(1-methylimidazol-2-yl)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 593.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[3-bromo-4-(1-methylimidazol-2-yl)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 67712912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).