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

C23H26N4O4S2 — CID 19717201

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

methyl 4-(4-methoxyphenyl)-2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19717201) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-methoxyphenyl)-2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19717201
• Molecular Formula: C23H26N4O4S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.14
• IUPAC Name: methyl 4-(4-methoxyphenyl)-2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OC)nnc1C(C)C
• InChI: InChI=1S/C23H26N4O4S2/c1-6-11-27-20(14(2)3)25-26-23(27)33-13-18(28)24-21-19(22(29)31-5)17(12-32-21)15-7-9-16(30-4)10-8-15/h6-10,12,14H,1,11,13H2,2-5H3,(H,24,28)
• InChIKey: OTWCVEMZXWKUAS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	4.84
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-methoxyphenyl)-2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19717201) is methyl 4-(4-methoxyphenyl)-2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-methoxyphenyl)-2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OC)nnc1C(C)C.

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

The InChIKey is OTWCVEMZXWKUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-6-11-27-20(14(2)3)25-26-23(27)33-13-18(28)24-21-19(22(29)31-5)17(12-32-21)15-7-9-16(30-4)10-8-15/h6-10,12,14H,1,11,13H2,2-5H3,(H,24,28).

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

methyl 4-(4-methoxyphenyl)-2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-methoxyphenyl)-2-[[2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19717201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).