methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate

C31H26BrNO3S2 — CID 110503288

About methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 110503288) has the molecular formula C31H26BrNO3S2 and a molecular weight of 604.59 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate
• PubChem CID: 110503288
• Molecular Formula: C31H26BrNO3S2
• Molecular Weight: 604.59 g/mol
• Exact Mass: 603.05
• IUPAC Name: methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate
• SMILES: CCc1sc(NC(=O)c2sc3ccccc3c2Cc2ccc(C)cc2)c(C(=O)OC)c1-c1ccc(Br)cc1
• InChI: InChI=1S/C31H26BrNO3S2/c1-4-24-26(20-13-15-21(32)16-14-20)27(31(35)36-3)30(38-24)33-29(34)28-23(17-19-11-9-18(2)10-12-19)22-7-5-6-8-25(22)37-28/h5-16H,4,17H2,1-3H3,(H,33,34)
• InChIKey: IVKCUMGHGKRGIY-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate (CID 110503288) is methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate is CCc1sc(NC(=O)c2sc3ccccc3c2Cc2ccc(C)cc2)c(C(=O)OC)c1-c1ccc(Br)cc1.

What is the InChIKey of methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate?

The InChIKey is IVKCUMGHGKRGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrNO3S2/c1-4-24-26(20-13-15-21(32)16-14-20)27(31(35)36-3)30(38-24)33-29(34)28-23(17-19-11-9-18(2)10-12-19)22-7-5-6-8-25(22)37-28/h5-16H,4,17H2,1-3H3,(H,33,34).

What are the key properties of methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate?

methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 604.59 g/mol, XLogP of 8.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 110503288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).