5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one

C30H29N5O2S — CID 22905769

About 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one

5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one (PubChem CID 22905769) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one.

Molecular Properties

• Compound Name: 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one
• PubChem CID: 22905769
• Molecular Formula: C30H29N5O2S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.20
• IUPAC Name: 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one
• SMILES: CCCCc1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(CO)c(Sc2ccccc2)c1=O
• InChI: InChI=1S/C30H29N5O2S/c1-2-3-9-23-19-35(27(20-36)29(28(23)37)38-24-10-5-4-6-11-24)18-21-14-16-22(17-15-21)25-12-7-8-13-26(25)30-31-33-34-32-30/h4-8,10-17,19,36H,2-3,9,18,20H2,1H3,(H,31,32,33,34)
• InChIKey: CAKLZQAKIZQLEK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one?

The IUPAC name of 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one (CID 22905769) is 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one.

What is the SMILES notation for 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one?

The canonical SMILES for 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one is CCCCc1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(CO)c(Sc2ccccc2)c1=O.

What is the InChIKey of 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one?

The InChIKey is CAKLZQAKIZQLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-2-3-9-23-19-35(27(20-36)29(28(23)37)38-24-10-5-4-6-11-24)18-21-14-16-22(17-15-21)25-12-7-8-13-26(25)30-31-33-34-32-30/h4-8,10-17,19,36H,2-3,9,18,20H2,1H3,(H,31,32,33,34).

What are the key properties of 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one?

5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one has a molecular weight of 523.66 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-(hydroxymethyl)-3-phenylsulfanyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-4-one is sourced from PubChem (CID 22905769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).