(6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H18N4O4S2 — CID 67715191

About (6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67715191) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67715191
• Molecular Formula: C21H18N4O4S2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.08
• IUPAC Name: (6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N#CCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(SC3=CC=CN(c4ccccc4)C3)CS[C@@H]12
• InChI: InChI=1S/C21H18N4O4S2/c22-9-8-16(26)23-17-19(27)25-18(21(28)29)15(12-30-20(17)25)31-14-7-4-10-24(11-14)13-5-2-1-3-6-13/h1-7,10,17,20H,8,11-12H2,(H,23,26)(H,28,29)/t17-,20+/m1/s1
• InChIKey: SDOPLCGRXQXDBG-XLIONFOSSA-N
• XLogP: 2.25
• TPSA: 113.74 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	454.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67715191) is (6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N#CCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(SC3=CC=CN(c4ccccc4)C3)CS[C@@H]12.

What is the InChIKey of (6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SDOPLCGRXQXDBG-XLIONFOSSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c22-9-8-16(26)23-17-19(27)25-18(21(28)29)15(12-30-20(17)25)31-14-7-4-10-24(11-14)13-5-2-1-3-6-13/h1-7,10,17,20H,8,11-12H2,(H,23,26)(H,28,29)/t17-,20+/m1/s1.

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

(6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[(2-cyanoacetyl)amino]-8-oxo-3-[(1-phenyl-2H-pyridin-3-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67715191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).