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

C35H31ClN2O6S4 — CID 70186681

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

benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70186681) has the molecular formula C35H31ClN2O6S4 and a molecular weight of 739.36 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70186681
• Molecular Formula: C35H31ClN2O6S4
• Molecular Weight: 739.36 g/mol
• Exact Mass: 738.08
• IUPAC Name: benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3sc4ccsc4c(=O)c3CCl)CS[C@@H]12
• InChI: InChI=1S/C35H31ClN2O6S4/c1-35(2,3)44-34(42)37-25-30(40)38-26(32(41)43-28(20-10-6-4-7-11-20)21-12-8-5-9-13-21)22(19-47-31(25)38)14-16-46-33-23(18-36)27(39)29-24(48-33)15-17-45-29/h4-17,25,28,31H,18-19H2,1-3H3,(H,37,42)/t25-,31+/m1/s1
• InChIKey: APGVBSMKAIPPJZ-NJHZRGNWSA-N
• XLogP: 8.06
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.36
LogP ≤ 5	8.06
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 (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70186681) is benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3sc4ccsc4c(=O)c3CCl)CS[C@@H]12.

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

The InChIKey is APGVBSMKAIPPJZ-NJHZRGNWSA-N. The full InChI is InChI=1S/C35H31ClN2O6S4/c1-35(2,3)44-34(42)37-25-30(40)38-26(32(41)43-28(20-10-6-4-7-11-20)21-12-8-5-9-13-21)22(19-47-31(25)38)14-16-46-33-23(18-36)27(39)29-24(48-33)15-17-45-29/h4-17,25,28,31H,18-19H2,1-3H3,(H,37,42)/t25-,31+/m1/s1.

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

benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 739.36 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70186681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).