methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C26H25ClN4O3S3 — CID 19719514

About methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19719514) has the molecular formula C26H25ClN4O3S3 and a molecular weight of 573.17 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19719514
• Molecular Formula: C26H25ClN4O3S3
• Molecular Weight: 573.17 g/mol
• Exact Mass: 572.08
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)nnc1-c1csc(CCC)c1
• InChI: InChI=1S/C26H25ClN4O3S3/c1-4-6-19-12-17(13-35-19)23-29-30-26(31(23)11-5-2)37-15-21(32)28-24-22(25(33)34-3)20(14-36-24)16-7-9-18(27)10-8-16/h5,7-10,12-14H,2,4,6,11,15H2,1,3H3,(H,28,32)
• InChIKey: IAGQYYZDYYVABC-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.17
LogP ≤ 5	7.04
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 methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19719514) is methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)nnc1-c1csc(CCC)c1.

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

The InChIKey is IAGQYYZDYYVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S3/c1-4-6-19-12-17(13-35-19)23-29-30-26(31(23)11-5-2)37-15-21(32)28-24-22(25(33)34-3)20(14-36-24)16-7-9-18(27)10-8-16/h5,7-10,12-14H,2,4,6,11,15H2,1,3H3,(H,28,32).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 573.17 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19719514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).