N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H20N4OS3 — CID 24607940

About N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24607940) has the molecular formula C22H20N4OS3 and a molecular weight of 452.63 g/mol. Its IUPAC name is N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 24607940
• Molecular Formula: C22H20N4OS3
• Molecular Weight: 452.63 g/mol
• Exact Mass: 452.08
• IUPAC Name: N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(C(NC(=O)CSc2n[nH]c(/C=C/c3cccs3)n2)c2cccs2)cc1
• InChI: InChI=1S/C22H20N4OS3/c1-15-6-8-16(9-7-15)21(18-5-3-13-29-18)24-20(27)14-30-22-23-19(25-26-22)11-10-17-4-2-12-28-17/h2-13,21H,14H2,1H3,(H,24,27)(H,23,25,26)/b11-10+
• InChIKey: WTWFOIVOQNWICV-ZHACJKMWSA-N
• XLogP: 5.40
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24607940) is N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C(NC(=O)CSc2n[nH]c(/C=C/c3cccs3)n2)c2cccs2)cc1.

What is the InChIKey of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is WTWFOIVOQNWICV-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H20N4OS3/c1-15-6-8-16(9-7-15)21(18-5-3-13-29-18)24-20(27)14-30-22-23-19(25-26-22)11-10-17-4-2-12-28-17/h2-13,21H,14H2,1H3,(H,24,27)(H,23,25,26)/b11-10+.

What are the key properties of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.63 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24607940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).