(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C23H21ClN4O2S2 — CID 41253802

About (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 41253802) has the molecular formula C23H21ClN4O2S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
• PubChem CID: 41253802
• Molecular Formula: C23H21ClN4O2S2
• Molecular Weight: 485.03 g/mol
• Exact Mass: 484.08
• IUPAC Name: (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
• SMILES: COc1ccc(NC(=O)[C@H](Sc2nnc(Cc3cccs3)n2C)c2ccccc2)cc1Cl
• InChI: InChI=1S/C23H21ClN4O2S2/c1-28-20(14-17-9-6-12-31-17)26-27-23(28)32-21(15-7-4-3-5-8-15)22(29)25-16-10-11-19(30-2)18(24)13-16/h3-13,21H,14H2,1-2H3,(H,25,29)/t21-/m1/s1
• InChIKey: UGRODNDZFGSOPU-OAQYLSRUSA-N
• XLogP: 5.60
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.03
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?

The IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 41253802) is (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

What is the SMILES notation for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?

The canonical SMILES for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is COc1ccc(NC(=O)[C@H](Sc2nnc(Cc3cccs3)n2C)c2ccccc2)cc1Cl.

What is the InChIKey of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?

The InChIKey is UGRODNDZFGSOPU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21ClN4O2S2/c1-28-20(14-17-9-6-12-31-17)26-27-23(28)32-21(15-7-4-3-5-8-15)22(29)25-16-10-11-19(30-2)18(24)13-16/h3-13,21H,14H2,1-2H3,(H,25,29)/t21-/m1/s1.

What are the key properties of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 485.03 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 41253802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).