(6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H16N4O4S2 — CID 22868867

About (6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22868867) has the molecular formula C21H16N4O4S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is (6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22868867
• Molecular Formula: C21H16N4O4S2
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.06
• IUPAC Name: (6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N#Cc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C21H16N4O4S2/c22-10-13-14(7-4-8-23-13)31-15-11-30-20-17(19(27)25(20)18(15)21(28)29)24-16(26)9-12-5-2-1-3-6-12/h1-8,17,20H,9,11H2,(H,24,26)(H,28,29)/t17-,20+/m1/s1
• InChIKey: ORXSCSPZNCSLHA-XLIONFOSSA-N
• XLogP: 1.98
• TPSA: 123.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22868867) is (6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N#Cc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1.

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

The InChIKey is ORXSCSPZNCSLHA-XLIONFOSSA-N. The full InChI is InChI=1S/C21H16N4O4S2/c22-10-13-14(7-4-8-23-13)31-15-11-30-20-17(19(27)25(20)18(15)21(28)29)24-16(26)9-12-5-2-1-3-6-12/h1-8,17,20H,9,11H2,(H,24,26)(H,28,29)/t17-,20+/m1/s1.

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

(6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 452.52 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[(2-cyano-3-pyridinyl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22868867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).