sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate

C18H19N8NaO6S3 — CID 23678833

About sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate

sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate (PubChem CID 23678833) has the molecular formula C18H19N8NaO6S3 and a molecular weight of 562.59 g/mol. Its IUPAC name is sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate
• PubChem CID: 23678833
• Molecular Formula: C18H19N8NaO6S3
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.05
• IUPAC Name: sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate
• SMILES: CO[C@@]1(NC(=O)C(NC(N)=O)c2cccs2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+]
• InChI: InChI=1S/C18H20N8O6S3.Na/c1-25-17(22-23-24-25)35-7-8-6-34-15-18(32-2,14(30)26(15)11(8)13(28)29)21-12(27)10(20-16(19)31)9-4-3-5-33-9;/h3-5,10,15H,6-7H2,1-2H3,(H,21,27)(H,28,29)(H3,19,20,31);/q;+1/p-1/t10?,15-,18+;/m1./s1
• InChIKey: BXHMPLAVIHMEQG-KPIBHXCLSA-M
• XLogP: -4.84
• TPSA: 197.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	-4.84
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'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate?

The IUPAC name of sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate (CID 23678833) is sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate.

What is the SMILES notation for sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate?

The canonical SMILES for sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate is CO[C@@]1(NC(=O)C(NC(N)=O)c2cccs2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].

What is the InChIKey of sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate?

The InChIKey is BXHMPLAVIHMEQG-KPIBHXCLSA-M. The full InChI is InChI=1S/C18H20N8O6S3.Na/c1-25-17(22-23-24-25)35-7-8-6-34-15-18(32-2,14(30)26(15)11(8)13(28)29)21-12(27)10(20-16(19)31)9-4-3-5-33-9;/h3-5,10,15H,6-7H2,1-2H3,(H,21,27)(H,28,29)(H3,19,20,31);/q;+1/p-1/t10?,15-,18+;/m1./s1.

What are the key properties of sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate?

sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate has a molecular weight of 562.59 g/mol, XLogP of -4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7S)-7-[[2-(carbamoylamino)-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-carboxylate is sourced from PubChem (CID 23678833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).