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

C22H23ClN4O3S2 — CID 24579081

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

methyl 4-(2-chlorophenyl)-2-[[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 24579081) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2-[[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chlorophenyl)-2-[[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 24579081
• Molecular Formula: C22H23ClN4O3S2
• Molecular Weight: 491.04 g/mol
• Exact Mass: 490.09
• IUPAC Name: methyl 4-(2-chlorophenyl)-2-[[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nnc(C(C)C)n1C1CC1
• InChI: InChI=1S/C22H23ClN4O3S2/c1-12(2)19-25-26-22(27(19)13-8-9-13)32-11-17(28)24-20-18(21(29)30-3)15(10-31-20)14-6-4-5-7-16(14)23/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,24,28)
• InChIKey: CSMMKCOGSPGBIO-UHFFFAOYSA-N
• XLogP: 5.64
• 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	491.04
LogP ≤ 5	5.64
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-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(2-chlorophenyl)-2-[[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 24579081) is methyl 4-(2-chlorophenyl)-2-[[2-[(4-cyclopropyl-5-propan-2-yl-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-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

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

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

The InChIKey is CSMMKCOGSPGBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-12(2)19-25-26-22(27(19)13-8-9-13)32-11-17(28)24-20-18(21(29)30-3)15(10-31-20)14-6-4-5-7-16(14)23/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,24,28).

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

methyl 4-(2-chlorophenyl)-2-[[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 491.04 g/mol, XLogP of 5.64, 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-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24579081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).