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

C27H19BrN2O4S4 — CID 70202419

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

benzhydryl (6R,7R)-7-amino-3-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70202419) has the molecular formula C27H19BrN2O4S4 and a molecular weight of 643.63 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-3-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-amino-3-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70202419
• Molecular Formula: C27H19BrN2O4S4
• Molecular Weight: 643.63 g/mol
• Exact Mass: 641.94
• IUPAC Name: benzhydryl (6R,7R)-7-amino-3-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3sc4ccsc4c(=O)c3Br)CS[C@H]12
• InChI: InChI=1S/C27H19BrN2O4S4/c28-18-21(31)23-16(11-12-35-23)37-27(18)38-17-13-36-25-19(29)24(32)30(25)20(17)26(33)34-22(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,19,22,25H,13,29H2/t19-,25-/m1/s1
• InChIKey: MQZMXMCUOMLPFE-KBMIEXCESA-N
• XLogP: 5.96
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-3-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-amino-3-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70202419) is benzhydryl (6R,7R)-7-amino-3-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-7-amino-3-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3sc4ccsc4c(=O)c3Br)CS[C@H]12.

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

The InChIKey is MQZMXMCUOMLPFE-KBMIEXCESA-N. The full InChI is InChI=1S/C27H19BrN2O4S4/c28-18-21(31)23-16(11-12-35-23)37-27(18)38-17-13-36-25-19(29)24(32)30(25)20(17)26(33)34-22(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,19,22,25H,13,29H2/t19-,25-/m1/s1.

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

benzhydryl (6R,7R)-7-amino-3-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 643.63 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-amino-3-(6-bromo-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70202419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).