(6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17N5O6S4 — CID 57045273

About (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57045273) has the molecular formula C17H17N5O6S4 and a molecular weight of 515.62 g/mol. Its IUPAC name is (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57045273
• Molecular Formula: C17H17N5O6S4
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.01
• IUPAC Name: (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)CS(=O)c2cccs2)C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CS[C@H]21
• InChI: InChI=1S/C17H17N5O6S4/c1-28-17(20-10(23)7-32(27)11-3-2-4-29-11)14(26)22-12(13(24)25)9(5-30-15(17)22)6-31-16-18-8-19-21-16/h2-4,8,15H,5-7H2,1H3,(H,20,23)(H,24,25)(H,18,19,21)/t15-,17-,32?/m0/s1
• InChIKey: HBHLMCWESDIQCH-QOVZYRFASA-N
• XLogP: 0.48
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57045273) is (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CS(=O)c2cccs2)C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HBHLMCWESDIQCH-QOVZYRFASA-N. The full InChI is InChI=1S/C17H17N5O6S4/c1-28-17(20-10(23)7-32(27)11-3-2-4-29-11)14(26)22-12(13(24)25)9(5-30-15(17)22)6-31-16-18-8-19-21-16/h2-4,8,15H,5-7H2,1H3,(H,20,23)(H,24,25)(H,18,19,21)/t15-,17-,32?/m0/s1.

What are the key properties of (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 515.62 g/mol, XLogP of 0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57045273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).