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

C12H11N7O4S2 — CID 54463898

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

(6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54463898) has the molecular formula C12H11N7O4S2 and a molecular weight of 381.40 g/mol. Its IUPAC name is (6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54463898
• Molecular Formula: C12H11N7O4S2
• Molecular Weight: 381.40 g/mol
• Exact Mass: 381.03
• IUPAC Name: (6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@@H]2SC1
• InChI: InChI=1S/C12H11N7O4S2/c1-18-12(15-16-17-18)25-5-4-24-10-7(14-6(20)2-3-13)9(21)19(10)8(5)11(22)23/h7,10H,2,4H2,1H3,(H,14,20)(H,22,23)/t7-,10+/m1/s1
• InChIKey: XDNHRYCCJFXVPO-XCBNKYQSSA-N
• XLogP: -1.09
• TPSA: 154.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.40
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54463898) is (6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-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]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@@H]2SC1.

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

The InChIKey is XDNHRYCCJFXVPO-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H11N7O4S2/c1-18-12(15-16-17-18)25-5-4-24-10-7(14-6(20)2-3-13)9(21)19(10)8(5)11(22)23/h7,10H,2,4H2,1H3,(H,14,20)(H,22,23)/t7-,10+/m1/s1.

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

(6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 381.40 g/mol, XLogP of -1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54463898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).