N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

C28H25N5O2S2 — CID 46304463

About N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46304463) has the molecular formula C28H25N5O2S2 and a molecular weight of 527.68 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[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]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 46304463
• Molecular Formula: C28H25N5O2S2
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: COc1ccc(-c2csc(NC(=O)C(C)Sc3nnc4cc(C)c5cc(C)cc(C)c5n34)c2C#N)cc1
• InChI: InChI=1S/C28H25N5O2S2/c1-15-10-17(3)25-21(11-15)16(2)12-24-31-32-28(33(24)25)37-18(4)26(34)30-27-22(13-29)23(14-36-27)19-6-8-20(35-5)9-7-19/h6-12,14,18H,1-5H3,(H,30,34)
• InChIKey: YMZDALWHAQYVAZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	6.54
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]-2-[(5,7,9-trimethyl-[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]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46304463) is N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[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]-2-[(5,7,9-trimethyl-[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]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is COc1ccc(-c2csc(NC(=O)C(C)Sc3nnc4cc(C)c5cc(C)cc(C)c5n34)c2C#N)cc1.

What is the InChIKey of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The InChIKey is YMZDALWHAQYVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S2/c1-15-10-17(3)25-21(11-15)16(2)12-24-31-32-28(33(24)25)37-18(4)26(34)30-27-22(13-29)23(14-36-27)19-6-8-20(35-5)9-7-19/h6-12,14,18H,1-5H3,(H,30,34).

What are the key properties of N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 527.68 g/mol, XLogP of 6.54, 6 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]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46304463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).