benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C35H34N2O5S2 — CID 70617674

About benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70617674) has the molecular formula C35H34N2O5S2 and a molecular weight of 626.80 g/mol. Its IUPAC name is benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 70617674
• Molecular Formula: C35H34N2O5S2
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.19
• IUPAC Name: benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(=O)N(c1cccs1)C1C(=O)N2CC(C(=O)OC(c3ccccc3)c3ccccc3)(C(C)OCc3ccccc3)CS[C@H]12
• InChI: InChI=1S/C35H34N2O5S2/c1-24(41-21-26-13-6-3-7-14-26)35(34(40)42-31(27-15-8-4-9-16-27)28-17-10-5-11-18-28)22-36-32(39)30(33(36)44-23-35)37(25(2)38)29-19-12-20-43-29/h3-20,24,30-31,33H,21-23H2,1-2H3/t24?,30?,33-,35?/m1/s1
• InChIKey: SOCLXJCDMPCXRR-BONHJCJXSA-N
• XLogP: 6.31
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70617674) is benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)N(c1cccs1)C1C(=O)N2CC(C(=O)OC(c3ccccc3)c3ccccc3)(C(C)OCc3ccccc3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is SOCLXJCDMPCXRR-BONHJCJXSA-N. The full InChI is InChI=1S/C35H34N2O5S2/c1-24(41-21-26-13-6-3-7-14-26)35(34(40)42-31(27-15-8-4-9-16-27)28-17-10-5-11-18-28)22-36-32(39)30(33(36)44-23-35)37(25(2)38)29-19-12-20-43-29/h3-20,24,30-31,33H,21-23H2,1-2H3/t24?,30?,33-,35?/m1/s1.

What are the key properties of benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 626.80 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70617674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).