benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H26N4O4S3 — CID 70581734

About benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70581734) has the molecular formula C34H26N4O4S3 and a molecular weight of 650.81 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70581734
• Molecular Formula: C34H26N4O4S3
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.11
• IUPAC Name: benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3nnc(-c4ccccc4)s3)CS[C@H]12
• InChI: InChI=1S/C34H26N4O4S3/c39-26(19-24-17-10-18-43-24)35-27-32(40)38-28(34(41)42-29(21-11-4-1-5-12-21)22-13-6-2-7-14-22)25(20-44-33(27)38)31-37-36-30(45-31)23-15-8-3-9-16-23/h1-18,27,29,33H,19-20H2,(H,35,39)/t27?,33-/m1/s1
• InChIKey: PCAGFAYJSPPTJR-WUWQCRANSA-N
• XLogP: 5.95
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70581734) is benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-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)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3nnc(-c4ccccc4)s3)CS[C@H]12.

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

The InChIKey is PCAGFAYJSPPTJR-WUWQCRANSA-N. The full InChI is InChI=1S/C34H26N4O4S3/c39-26(19-24-17-10-18-43-24)35-27-32(40)38-28(34(41)42-29(21-11-4-1-5-12-21)22-13-6-2-7-14-22)25(20-44-33(27)38)31-37-36-30(45-31)23-15-8-3-9-16-23/h1-18,27,29,33H,19-20H2,(H,35,39)/t27?,33-/m1/s1.

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

benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 650.81 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70581734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).