(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide

C20H22N4OS2 — CID 7649039

About (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide

(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide (PubChem CID 7649039) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
• PubChem CID: 7649039
• Molecular Formula: C20H22N4OS2
• Molecular Weight: 398.56 g/mol
• Exact Mass: 398.12
• IUPAC Name: (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
• SMILES: CCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C2CC2)cc1
• InChI: InChI=1S/C20H22N4OS2/c1-3-14-6-8-15(9-7-14)21-19(25)13(2)27-20-23-22-18(17-5-4-12-26-17)24(20)16-10-11-16/h4-9,12-13,16H,3,10-11H2,1-2H3,(H,21,25)/t13-/m0/s1
• InChIKey: KCVQLEKWGQSJRF-ZDUSSCGKSA-N
• XLogP: 5.02
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?

The IUPAC name of (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide (CID 7649039) is (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide.

What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?

The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C2CC2)cc1.

What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?

The InChIKey is KCVQLEKWGQSJRF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-3-14-6-8-15(9-7-14)21-19(25)13(2)27-20-23-22-18(17-5-4-12-26-17)24(20)16-10-11-16/h4-9,12-13,16H,3,10-11H2,1-2H3,(H,21,25)/t13-/m0/s1.

What are the key properties of (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?

(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide has a molecular weight of 398.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 7649039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).