2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide

C27H28N4OS2 — CID 19643066

About 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide

2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 19643066) has the molecular formula C27H28N4OS2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
• PubChem CID: 19643066
• Molecular Formula: C27H28N4OS2
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
• SMILES: C=CCn1c(SCC(=O)NC(C)c2ccccc2)nnc1-c1csc(C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C27H28N4OS2/c1-5-15-31-26(23-16-33-20(4)25(23)22-13-11-18(2)12-14-22)29-30-27(31)34-17-24(32)28-19(3)21-9-7-6-8-10-21/h5-14,16,19H,1,15,17H2,2-4H3,(H,28,32)
• InChIKey: RVYUKLKCCCBEGH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?

The IUPAC name of 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 19643066) is 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

What is the SMILES notation for 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?

The canonical SMILES for 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is C=CCn1c(SCC(=O)NC(C)c2ccccc2)nnc1-c1csc(C)c1-c1ccc(C)cc1.

What is the InChIKey of 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?

The InChIKey is RVYUKLKCCCBEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS2/c1-5-15-31-26(23-16-33-20(4)25(23)22-13-11-18(2)12-14-22)29-30-27(31)34-17-24(32)28-19(3)21-9-7-6-8-10-21/h5-14,16,19H,1,15,17H2,2-4H3,(H,28,32).

What are the key properties of 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?

2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 488.68 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 19643066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).