methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C30H32N4O3S3 — CID 19722871

About methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19722871) has the molecular formula C30H32N4O3S3 and a molecular weight of 592.81 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19722871
• Molecular Formula: C30H32N4O3S3
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.16
• IUPAC Name: methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)nnc1-c1csc2c1CCC(C)C2
• InChI: InChI=1S/C30H32N4O3S3/c1-6-11-34-27(23-15-38-24-13-18(3)8-10-20(23)24)32-33-30(34)40-16-25(35)31-28-26(29(36)37-5)22(14-39-28)21-12-17(2)7-9-19(21)4/h6-7,9,12,14-15,18H,1,8,10-11,13,16H2,2-5H3,(H,31,35)
• InChIKey: FJCNRYAEMQFAPF-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	7.18
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-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19722871) is methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-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-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)nnc1-c1csc2c1CCC(C)C2.

What is the InChIKey of methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is FJCNRYAEMQFAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3S3/c1-6-11-34-27(23-15-38-24-13-18(3)8-10-20(23)24)32-33-30(34)40-16-25(35)31-28-26(29(36)37-5)22(14-39-28)21-12-17(2)7-9-19(21)4/h6-7,9,12,14-15,18H,1,8,10-11,13,16H2,2-5H3,(H,31,35).

What are the key properties of methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 592.81 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19722871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).