methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C24H27ClN4O4S2 — CID 17284705

About methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17284705) has the molecular formula C24H27ClN4O4S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 17284705
• Molecular Formula: C24H27ClN4O4S2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.12
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc(C(C)C)n1CC1CCCO1
• InChI: InChI=1S/C24H27ClN4O4S2/c1-14(2)21-27-28-24(29(21)11-17-5-4-10-33-17)35-13-19(30)26-22-20(23(31)32-3)18(12-34-22)15-6-8-16(25)9-7-15/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3,(H,26,30)
• InChIKey: IYRLPCOAYNZTJQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 17284705) is methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-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-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc(C(C)C)n1CC1CCCO1.

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

The InChIKey is IYRLPCOAYNZTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S2/c1-14(2)21-27-28-24(29(21)11-17-5-4-10-33-17)35-13-19(30)26-22-20(23(31)32-3)18(12-34-22)15-6-8-16(25)9-7-15/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3,(H,26,30).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 535.09 g/mol, XLogP of 5.48, 9 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-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17284705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).