(6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21N7O8S4 — CID 88789694

About (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88789694) has the molecular formula C18H21N7O8S4 and a molecular weight of 591.68 g/mol. Its IUPAC name is (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88789694
• Molecular Formula: C18H21N7O8S4
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.03
• IUPAC Name: (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(C(CCNS(=O)(=O)O)Sc3nn[nH]n3)CS[C@H]21
• InChI: InChI=1S/C18H21N7O8S4/c1-33-18(20-12(26)7-9-3-2-6-34-9)15(29)25-13(14(27)28)10(8-35-16(18)25)11(4-5-19-37(30,31)32)36-17-21-23-24-22-17/h2-3,6,11,16,19H,4-5,7-8H2,1H3,(H,20,26)(H,27,28)(H,30,31,32)(H,21,22,23,24)/t11?,16-,18-/m0/s1
• InChIKey: LNMARAZONVAKRH-IIIZFTIBSA-N
• XLogP: -0.54
• TPSA: 216.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88789694) is (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-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-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(C(CCNS(=O)(=O)O)Sc3nn[nH]n3)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LNMARAZONVAKRH-IIIZFTIBSA-N. The full InChI is InChI=1S/C18H21N7O8S4/c1-33-18(20-12(26)7-9-3-2-6-34-9)15(29)25-13(14(27)28)10(8-35-16(18)25)11(4-5-19-37(30,31)32)36-17-21-23-24-22-17/h2-3,6,11,16,19H,4-5,7-8H2,1H3,(H,20,26)(H,27,28)(H,30,31,32)(H,21,22,23,24)/t11?,16-,18-/m0/s1.

What are the key properties of (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 591.68 g/mol, XLogP of -0.54, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-methoxy-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88789694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).