(6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N6O6S3 — CID 70613822

About (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70613822) has the molecular formula C16H18N6O6S3 and a molecular weight of 486.56 g/mol. Its IUPAC name is (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70613822
• Molecular Formula: C16H18N6O6S3
• Molecular Weight: 486.56 g/mol
• Exact Mass: 486.04
• IUPAC Name: (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)C(C#N)S(C)=O)C(=O)N2C(C(=O)O)=C(CSc3nncn3C)CS[C@H]21
• InChI: InChI=1S/C16H18N6O6S3/c1-21-7-18-20-15(21)30-6-8-5-29-14-16(28-2,13(26)22(14)10(8)12(24)25)19-11(23)9(4-17)31(3)27/h7,9,14H,5-6H2,1-3H3,(H,19,23)(H,24,25)/t9?,14-,16-,31?/m0/s1
• InChIKey: VPYPTSAZJMYQSJ-IJMXGSOTSA-N
• XLogP: -1.11
• TPSA: 167.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.56
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70613822) is (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(C#N)S(C)=O)C(=O)N2C(C(=O)O)=C(CSc3nncn3C)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VPYPTSAZJMYQSJ-IJMXGSOTSA-N. The full InChI is InChI=1S/C16H18N6O6S3/c1-21-7-18-20-15(21)30-6-8-5-29-14-16(28-2,13(26)22(14)10(8)12(24)25)19-11(23)9(4-17)31(3)27/h7,9,14H,5-6H2,1-3H3,(H,19,23)(H,24,25)/t9?,14-,16-,31?/m0/s1.

What are the key properties of (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 486.56 g/mol, XLogP of -1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70613822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).