2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide

C29H29N5O3S2 — CID 46304081

About 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide (PubChem CID 46304081) has the molecular formula C29H29N5O3S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
• PubChem CID: 46304081
• Molecular Formula: C29H29N5O3S2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.17
• IUPAC Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
• SMILES: Cc1cc2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)n2c2c(C)cccc12
• InChI: InChI=1S/C29H29N5O3S2/c1-19-8-7-11-25-20(2)18-26-32-33-29(34(26)27(19)25)38-21(3)28(35)31-23-12-14-24(15-13-23)39(36,37)30-17-16-22-9-5-4-6-10-22/h4-15,18,21,30H,16-17H2,1-3H3,(H,31,35)
• InChIKey: LXSKPOAHFIUPHF-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 105.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide?

The IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide (CID 46304081) is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide.

What is the SMILES notation for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide?

The canonical SMILES for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide is Cc1cc2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)n2c2c(C)cccc12.

What is the InChIKey of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide?

The InChIKey is LXSKPOAHFIUPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S2/c1-19-8-7-11-25-20(2)18-26-32-33-29(34(26)27(19)25)38-21(3)28(35)31-23-12-14-24(15-13-23)39(36,37)30-17-16-22-9-5-4-6-10-22/h4-15,18,21,30H,16-17H2,1-3H3,(H,31,35).

What are the key properties of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide?

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide has a molecular weight of 559.72 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 46304081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).