benzhydryl (6R,7R)-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H28N6O4S3 — CID 131710409

About benzhydryl (6R,7R)-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[(1-ethyltetrazol-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 131710409) has the molecular formula C30H28N6O4S3 and a molecular weight of 632.79 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[(1-ethyltetrazol-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: benzhydryl (6R,7R)-3-[(1-ethyltetrazol-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: 131710409
• Molecular Formula: C30H28N6O4S3
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.13
• IUPAC Name: benzhydryl (6R,7R)-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
• InChI: InChI=1S/C30H28N6O4S3/c1-2-35-30(32-33-34-35)43-18-21-17-42-28-24(31-23(37)16-22-14-9-15-41-22)27(38)36(28)25(21)29(39)40-26(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,24,26,28H,2,16-18H2,1H3,(H,31,37)/t24-,28-/m1/s1
• InChIKey: NBRPSYSIINKIFZ-UFHPHHKVSA-N
• XLogP: 4.08
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[(1-ethyltetrazol-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 benzhydryl (6R,7R)-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131710409) is benzhydryl (6R,7R)-3-[(1-ethyltetrazol-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 benzhydryl (6R,7R)-3-[(1-ethyltetrazol-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 benzhydryl (6R,7R)-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-3-[(1-ethyltetrazol-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 NBRPSYSIINKIFZ-UFHPHHKVSA-N. The full InChI is InChI=1S/C30H28N6O4S3/c1-2-35-30(32-33-34-35)43-18-21-17-42-28-24(31-23(37)16-22-14-9-15-41-22)27(38)36(28)25(21)29(39)40-26(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,24,26,28H,2,16-18H2,1H3,(H,31,37)/t24-,28-/m1/s1.

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

benzhydryl (6R,7R)-3-[(1-ethyltetrazol-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 632.79 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[(1-ethyltetrazol-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 131710409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).