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

C22H21ClN4O3S2 — CID 24572125

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

methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 24572125) has the molecular formula C22H21ClN4O3S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 24572125
• Molecular Formula: C22H21ClN4O3S2
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.07
• IUPAC Name: methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nnc(C2CC2)n1C1CC1
• InChI: InChI=1S/C22H21ClN4O3S2/c1-30-21(29)18-15(14-4-2-3-5-16(14)23)10-31-20(18)24-17(28)11-32-22-26-25-19(12-6-7-12)27(22)13-8-9-13/h2-5,10,12-13H,6-9,11H2,1H3,(H,24,28)
• InChIKey: GWHSKXVMGHPTSC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 24572125) is methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nnc(C2CC2)n1C1CC1.

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

The InChIKey is GWHSKXVMGHPTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S2/c1-30-21(29)18-15(14-4-2-3-5-16(14)23)10-31-20(18)24-17(28)11-32-22-26-25-19(12-6-7-12)27(22)13-8-9-13/h2-5,10,12-13H,6-9,11H2,1H3,(H,24,28).

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

methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 489.02 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chlorophenyl)-2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24572125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).