(6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17N7O6S3 — CID 154004312

About (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154004312) has the molecular formula C17H17N7O6S3 and a molecular weight of 511.57 g/mol. Its IUPAC name is (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154004312
• Molecular Formula: C17H17N7O6S3
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.04
• IUPAC Name: (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)C(=NO)c2cccs2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
• InChI: InChI=1S/C17H17N7O6S3/c1-23-16(19-21-22-23)33-7-8-6-32-15-17(30-2,14(28)24(15)11(8)13(26)27)18-12(25)10(20-29)9-4-3-5-31-9/h3-5,15,29H,6-7H2,1-2H3,(H,18,25)(H,26,27)/t15-,17+/m1/s1
• InChIKey: KPGCCRCWCKKZQQ-WBVHZDCISA-N
• XLogP: -0.05
• TPSA: 172.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154004312) is (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(=NO)c2cccs2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21.

What is the InChIKey of (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KPGCCRCWCKKZQQ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H17N7O6S3/c1-23-16(19-21-22-23)33-7-8-6-32-15-17(30-2,14(28)24(15)11(8)13(26)27)18-12(25)10(20-29)9-4-3-5-31-9/h3-5,15,29H,6-7H2,1-2H3,(H,18,25)(H,26,27)/t15-,17+/m1/s1.

What are the key properties of (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 511.57 g/mol, XLogP of -0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154004312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).