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

C19H19ClN4O2S2 — CID 41156735

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

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 41156735) has the molecular formula C19H19ClN4O2S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 41156735
• Molecular Formula: C19H19ClN4O2S2
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.06
• IUPAC Name: (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(-c2cccs2)n1C1CC1
• InChI: InChI=1S/C19H19ClN4O2S2/c1-11(18(25)21-14-10-12(20)5-8-15(14)26-2)28-19-23-22-17(16-4-3-9-27-16)24(19)13-6-7-13/h3-5,8-11,13H,6-7H2,1-2H3,(H,21,25)/t11-/m0/s1
• InChIKey: VRBMUAROTRQOMA-NSHDSACASA-N
• XLogP: 5.12
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 41156735) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(-c2cccs2)n1C1CC1.

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

The InChIKey is VRBMUAROTRQOMA-NSHDSACASA-N. The full InChI is InChI=1S/C19H19ClN4O2S2/c1-11(18(25)21-14-10-12(20)5-8-15(14)26-2)28-19-23-22-17(16-4-3-9-27-16)24(19)13-6-7-13/h3-5,8-11,13H,6-7H2,1-2H3,(H,21,25)/t11-/m0/s1.

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

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 434.97 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 41156735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).