(6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C16H18N6O7S4 — CID 88792975

About (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88792975) has the molecular formula C16H18N6O7S4 and a molecular weight of 534.62 g/mol. Its IUPAC name is (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88792975
• Molecular Formula: C16H18N6O7S4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.01
• IUPAC Name: (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2CC(CSc3nnnn3CS(=O)(=O)O)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C16H18N6O7S4/c23-10(4-9-2-1-3-30-9)17-11-12(24)21-5-16(14(25)26,6-31-13(11)21)7-32-15-18-19-20-22(15)8-33(27,28)29/h1-3,11,13H,4-8H2,(H,17,23)(H,25,26)(H,27,28,29)/t11?,13-,16?/m1/s1
• InChIKey: YRIVFNBPIFJJMB-RYCVTPFZSA-N
• XLogP: -0.61
• TPSA: 184.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88792975) is (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2CC(CSc3nnnn3CS(=O)(=O)O)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is YRIVFNBPIFJJMB-RYCVTPFZSA-N. The full InChI is InChI=1S/C16H18N6O7S4/c23-10(4-9-2-1-3-30-9)17-11-12(24)21-5-16(14(25)26,6-31-13(11)21)7-32-15-18-19-20-22(15)8-33(27,28)29/h1-3,11,13H,4-8H2,(H,17,23)(H,25,26)(H,27,28,29)/t11?,13-,16?/m1/s1.

What are the key properties of (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 534.62 g/mol, XLogP of -0.61, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88792975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).