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

C29H30N4O4S2 — CID 17269367

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

ethyl 2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 17269367) has the molecular formula C29H30N4O4S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(4-ethylphenoxy)methyl]-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-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 17269367
• Molecular Formula: C29H30N4O4S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.17
• IUPAC Name: ethyl 2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC
• InChI: InChI=1S/C29H30N4O4S2/c1-4-16-33-24(17-37-22-14-12-20(5-2)13-15-22)31-32-29(33)39-19-25(34)30-27-26(28(35)36-6-3)23(18-38-27)21-10-8-7-9-11-21/h4,7-15,18H,1,5-6,16-17,19H2,2-3H3,(H,30,34)
• InChIKey: ARFPDIYBHDRQNS-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(4-ethylphenoxy)methyl]-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-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 17269367) is ethyl 2-[[2-[[5-[(4-ethylphenoxy)methyl]-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-[(4-ethylphenoxy)methyl]-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-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC.

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

The InChIKey is ARFPDIYBHDRQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S2/c1-4-16-33-24(17-37-22-14-12-20(5-2)13-15-22)31-32-29(33)39-19-25(34)30-27-26(28(35)36-6-3)23(18-38-27)21-10-8-7-9-11-21/h4,7-15,18H,1,5-6,16-17,19H2,2-3H3,(H,30,34).

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

ethyl 2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 562.72 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 17269367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).