benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H25N7O4S2 — CID 139772249

About benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139772249) has the molecular formula C30H25N7O4S2 and a molecular weight of 611.71 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139772249
• Molecular Formula: C30H25N7O4S2
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.14
• IUPAC Name: benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3ccncc3)CS[C@H]12
• InChI: InChI=1S/C30H25N7O4S2/c38-24(17-36-19-32-34-35-36)33-25-28(39)37-26(22(18-43-29(25)37)13-16-42-23-11-14-31-15-12-23)30(40)41-27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-16,19,25,27,29H,17-18H2,(H,33,38)/t25?,29-/m1/s1
• InChIKey: SNZSGVWFOJVUKK-SNSSHHSLSA-N
• XLogP: 3.36
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139772249) is benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3ccncc3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SNZSGVWFOJVUKK-SNSSHHSLSA-N. The full InChI is InChI=1S/C30H25N7O4S2/c38-24(17-36-19-32-34-35-36)33-25-28(39)37-26(22(18-43-29(25)37)13-16-42-23-11-14-31-15-12-23)30(40)41-27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-16,19,25,27,29H,17-18H2,(H,33,38)/t25?,29-/m1/s1.

What are the key properties of benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 611.71 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-8-oxo-3-(2-pyridin-4-ylsulfanylethenyl)-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139772249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).