(6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H20ClN3O4S2 — CID 67658966

About (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67658966) has the molecular formula C26H20ClN3O4S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67658966
• Molecular Formula: C26H20ClN3O4S2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.06
• IUPAC Name: (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccc(Cl)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cccnc3-c3ccccc3)CS[C@H]12
• InChI: InChI=1S/C26H20ClN3O4S2/c27-17-10-8-15(9-11-17)13-20(31)29-22-24(32)30-23(26(33)34)19(14-35-25(22)30)36-18-7-4-12-28-21(18)16-5-2-1-3-6-16/h1-12,22,25H,13-14H2,(H,29,31)(H,33,34)/t22-,25-/m1/s1
• InChIKey: SOGHAZHEIJBFSD-RCZVLFRGSA-N
• XLogP: 4.43
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67658966) is (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccc(Cl)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cccnc3-c3ccccc3)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SOGHAZHEIJBFSD-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H20ClN3O4S2/c27-17-10-8-15(9-11-17)13-20(31)29-22-24(32)30-23(26(33)34)19(14-35-25(22)30)36-18-7-4-12-28-21(18)16-5-2-1-3-6-16/h1-12,22,25H,13-14H2,(H,29,31)(H,33,34)/t22-,25-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 538.05 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67658966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).