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

C24H24N4O4S3 — CID 19725835

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

methyl 4-(4-methoxyphenyl)-2-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19725835) has the molecular formula C24H24N4O4S3 and a molecular weight of 528.68 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-methoxyphenyl)-2-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19725835
• Molecular Formula: C24H24N4O4S3
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.10
• IUPAC Name: methyl 4-(4-methoxyphenyl)-2-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1nnc(-c2cccs2)n1C(C)C
• InChI: InChI=1S/C24H24N4O4S3/c1-14(2)28-21(18-6-5-11-33-18)26-27-24(28)35-13-19(29)25-22-20(23(30)32-4)17(12-34-22)15-7-9-16(31-3)10-8-15/h5-12,14H,13H2,1-4H3,(H,25,29)
• InChIKey: MQBXOCUKIHLDOX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxyphenyl)-2-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19725835) is methyl 4-(4-methoxyphenyl)-2-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-methoxyphenyl)-2-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1nnc(-c2cccs2)n1C(C)C.

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

The InChIKey is MQBXOCUKIHLDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S3/c1-14(2)28-21(18-6-5-11-33-18)26-27-24(28)35-13-19(29)25-22-20(23(30)32-4)17(12-34-22)15-7-9-16(31-3)10-8-15/h5-12,14H,13H2,1-4H3,(H,25,29).

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

methyl 4-(4-methoxyphenyl)-2-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 528.68 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-methoxyphenyl)-2-[[2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19725835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).