benzhydryl (6R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H27ClN2O5S5 — CID 139831192

About benzhydryl (6R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139831192) has the molecular formula C36H27ClN2O5S5 and a molecular weight of 763.41 g/mol. Its IUPAC name is benzhydryl (6R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-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)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139831192
• Molecular Formula: C36H27ClN2O5S5
• Molecular Weight: 763.41 g/mol
• Exact Mass: 762.02
• IUPAC Name: benzhydryl (6R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-8-oxo-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(C=CSc3sc4ccsc4c(=O)c3CCl)CS[C@H]12
• InChI: InChI=1S/C36H27ClN2O5S5/c37-19-25-30(41)32-26(14-17-46-32)49-36(25)47-16-13-23-20-48-34-28(38-27(40)18-24-12-7-15-45-24)33(42)39(34)29(23)35(43)44-31(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-17,28,31,34H,18-20H2,(H,38,40)/t28?,34-/m1/s1
• InChIKey: KTIVYTXXIOFBCX-UEQQQCIWSA-N
• XLogP: 7.96
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.41
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-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)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139831192) is benzhydryl (6R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-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)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-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)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-8-oxo-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(C=CSc3sc4ccsc4c(=O)c3CCl)CS[C@H]12.

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

The InChIKey is KTIVYTXXIOFBCX-UEQQQCIWSA-N. The full InChI is InChI=1S/C36H27ClN2O5S5/c37-19-25-30(41)32-26(14-17-46-32)49-36(25)47-16-13-23-20-48-34-28(38-27(40)18-24-12-7-15-45-24)33(42)39(34)29(23)35(43)44-31(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-17,28,31,34H,18-20H2,(H,38,40)/t28?,34-/m1/s1.

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

benzhydryl (6R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-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 763.41 g/mol, XLogP of 7.96, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-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 139831192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).