sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H17N6NaO4S3 — CID 70505182

About sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70505182) has the molecular formula C17H17N6NaO4S3 and a molecular weight of 488.55 g/mol. Its IUPAC name is sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70505182
• Molecular Formula: C17H17N6NaO4S3
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.04
• IUPAC Name: sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[C@@H]1S[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C(C(=O)[O-])=C1CSc1nnnn1C.[Na+]
• InChI: InChI=1S/C17H18N6O4S3.Na/c1-8-10(7-29-17-19-20-21-22(17)2)13(16(26)27)23-14(25)12(15(23)30-8)18-11(24)6-9-4-3-5-28-9;/h3-5,8,12,15H,6-7H2,1-2H3,(H,18,24)(H,26,27);/q;+1/p-1/t8-,12?,15+;/m0./s1
• InChIKey: DWKPJZQMDCFCBV-SVHVVDFVSA-M
• XLogP: -3.60
• TPSA: 133.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70505182) is sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H]1S[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C(C(=O)[O-])=C1CSc1nnnn1C.[Na+].

What is the InChIKey of sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DWKPJZQMDCFCBV-SVHVVDFVSA-M. The full InChI is InChI=1S/C17H18N6O4S3.Na/c1-8-10(7-29-17-19-20-21-22(17)2)13(16(26)27)23-14(25)12(15(23)30-8)18-11(24)6-9-4-3-5-28-9;/h3-5,8,12,15H,6-7H2,1-2H3,(H,18,24)(H,26,27);/q;+1/p-1/t8-,12?,15+;/m0./s1.

What are the key properties of sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 488.55 g/mol, XLogP of -3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70505182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).