ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate

C27H26N4O3S2 — CID 19729908

About ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19729908) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 19729908
• Molecular Formula: C27H26N4O3S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.14
• IUPAC Name: ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)nnc1-c1ccccc1C
• InChI: InChI=1S/C27H26N4O3S2/c1-4-15-31-24(20-14-10-9-11-18(20)3)29-30-27(31)36-17-22(32)28-25-23(26(33)34-5-2)21(16-35-25)19-12-7-6-8-13-19/h4,6-14,16H,1,5,15,17H2,2-3H3,(H,28,32)
• InChIKey: KSUCIZGBZHEHIO-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 19729908) is ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)nnc1-c1ccccc1C.

What is the InChIKey of ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The InChIKey is KSUCIZGBZHEHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-4-15-31-24(20-14-10-9-11-18(20)3)29-30-27(31)36-17-22(32)28-25-23(26(33)34-5-2)21(16-35-25)19-12-7-6-8-13-19/h4,6-14,16H,1,5,15,17H2,2-3H3,(H,28,32).

What are the key properties of ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19729908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).