(6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H15N7O5S3 — CID 54167573

About (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54167573) has the molecular formula C14H15N7O5S3 and a molecular weight of 457.52 g/mol. Its IUPAC name is (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54167573
• Molecular Formula: C14H15N7O5S3
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.03
• IUPAC Name: (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(C#N)S(C)=O)[C@@H]2SC1
• InChI: InChI=1S/C14H15N7O5S3/c1-5(28-14-17-19-20-18-14)6-4-27-12-8(11(23)21(12)9(6)13(24)25)16-10(22)7(3-15)29(2)26/h5,7-8,12H,4H2,1-2H3,(H,16,22)(H,24,25)(H,17,18,19,20)/t5?,7?,8?,12-,29?/m0/s1
• InChIKey: OSSSIABNTOMUCG-DFKDDPCMSA-N
• XLogP: -1.31
• TPSA: 182.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.52
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54167573) is (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(C#N)S(C)=O)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OSSSIABNTOMUCG-DFKDDPCMSA-N. The full InChI is InChI=1S/C14H15N7O5S3/c1-5(28-14-17-19-20-18-14)6-4-27-12-8(11(23)21(12)9(6)13(24)25)16-10(22)7(3-15)29(2)26/h5,7-8,12H,4H2,1-2H3,(H,16,22)(H,24,25)(H,17,18,19,20)/t5?,7?,8?,12-,29?/m0/s1.

What are the key properties of (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 457.52 g/mol, XLogP of -1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54167573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).