N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide

C32H25N5O2S — CID 46303992

About N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide

N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (PubChem CID 46303992) has the molecular formula C32H25N5O2S and a molecular weight of 543.65 g/mol. Its IUPAC name is N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
• PubChem CID: 46303992
• Molecular Formula: C32H25N5O2S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.17
• IUPAC Name: N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nnc2cc(C)c3ccccc3n12)C(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N
• InChI: InChI=1S/C32H25N5O2S/c1-3-26(40-32-36-35-27-18-20(2)23-16-10-11-17-25(23)37(27)32)30(38)34-31-24(19-33)28(21-12-6-4-7-13-21)29(39-31)22-14-8-5-9-15-22/h4-18,26H,3H2,1-2H3,(H,34,38)
• InChIKey: NANKXBWGMSTPTQ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 96.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

The IUPAC name of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (CID 46303992) is N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.

What is the SMILES notation for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

The canonical SMILES for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is CCC(Sc1nnc2cc(C)c3ccccc3n12)C(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N.

What is the InChIKey of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

The InChIKey is NANKXBWGMSTPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O2S/c1-3-26(40-32-36-35-27-18-20(2)23-16-10-11-17-25(23)37(27)32)30(38)34-31-24(19-33)28(21-12-6-4-7-13-21)29(39-31)22-14-8-5-9-15-22/h4-18,26H,3H2,1-2H3,(H,34,38).

What are the key properties of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide has a molecular weight of 543.65 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is sourced from PubChem (CID 46303992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).