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

C27H23N5O2S2 — CID 46304247

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

N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46304247) has the molecular formula C27H23N5O2S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 46304247
• Molecular Formula: C27H23N5O2S2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.13
• IUPAC Name: N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: COc1ccc(-c2csc(NC(=O)CCSc3nnc4cc(C)c5cccc(C)c5n34)c2C#N)cc1
• InChI: InChI=1S/C27H23N5O2S2/c1-16-5-4-6-20-17(2)13-23-30-31-27(32(23)25(16)20)35-12-11-24(33)29-26-21(14-28)22(15-36-26)18-7-9-19(34-3)10-8-18/h4-10,13,15H,11-12H2,1-3H3,(H,29,33)
• InChIKey: VXIHJQUSOJRSDF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46304247) is N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is COc1ccc(-c2csc(NC(=O)CCSc3nnc4cc(C)c5cccc(C)c5n34)c2C#N)cc1.

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

The InChIKey is VXIHJQUSOJRSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S2/c1-16-5-4-6-20-17(2)13-23-30-31-27(32(23)25(16)20)35-12-11-24(33)29-26-21(14-28)22(15-36-26)18-7-9-19(34-3)10-8-18/h4-10,13,15H,11-12H2,1-3H3,(H,29,33).

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

N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 513.65 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46304247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).