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

C16H17N7O4S3 — CID 22789893

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

(6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22789893) has the molecular formula C16H17N7O4S3 and a molecular weight of 467.56 g/mol. Its IUPAC name is (6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-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: (6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22789893
• Molecular Formula: C16H17N7O4S3
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.05
• IUPAC Name: (6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cccs3)[C@@H]2SC1
• InChI: InChI=1S/C16H17N7O4S3/c1-22-16(19-20-21-22)30-6-7-5-29-14-10(13(25)23(14)11(7)15(26)27)18-12(24)9(17)8-3-2-4-28-8/h2-4,9-10,14H,5-6,17H2,1H3,(H,18,24)(H,26,27)/t9?,10?,14-/m0/s1
• InChIKey: AXBUVDMWKUYWEG-FDZGAKKTSA-N
• XLogP: -0.20
• TPSA: 156.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-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 (6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22789893) is (6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-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 (6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-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 (6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cccs3)[C@@H]2SC1.

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

The InChIKey is AXBUVDMWKUYWEG-FDZGAKKTSA-N. The full InChI is InChI=1S/C16H17N7O4S3/c1-22-16(19-20-21-22)30-6-7-5-29-14-10(13(25)23(14)11(7)15(26)27)18-12(24)9(17)8-3-2-4-28-8/h2-4,9-10,14H,5-6,17H2,1H3,(H,18,24)(H,26,27)/t9?,10?,14-/m0/s1.

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

(6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-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 467.56 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-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 22789893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).