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

C20H20N4O2S2 — CID 7649032

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

(2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7649032) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 7649032
• Molecular Formula: C20H20N4O2S2
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.10
• IUPAC Name: (2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C2CC2)c1
• InChI: InChI=1S/C20H20N4O2S2/c1-12(25)14-5-3-6-15(11-14)21-19(26)13(2)28-20-23-22-18(17-7-4-10-27-17)24(20)16-8-9-16/h3-7,10-11,13,16H,8-9H2,1-2H3,(H,21,26)/t13-/m0/s1
• InChIKey: BKRSJGGZTNOPIP-ZDUSSCGKSA-N
• XLogP: 4.66
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7649032) is (2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C2CC2)c1.

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

The InChIKey is BKRSJGGZTNOPIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-12(25)14-5-3-6-15(11-14)21-19(26)13(2)28-20-23-22-18(17-7-4-10-27-17)24(20)16-8-9-16/h3-7,10-11,13,16H,8-9H2,1-2H3,(H,21,26)/t13-/m0/s1.

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

(2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 412.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7649032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).