methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate

C28H22Br2N2O6S2 — CID 3267433

About methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate (PubChem CID 3267433) has the molecular formula C28H22Br2N2O6S2 and a molecular weight of 706.43 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
• PubChem CID: 3267433
• Molecular Formula: C28H22Br2N2O6S2
• Molecular Weight: 706.43 g/mol
• Exact Mass: 703.93
• IUPAC Name: methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CCC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OC
• InChI: InChI=1S/C28H22Br2N2O6S2/c1-37-27(35)23-19(15-3-7-17(29)8-4-15)13-39-25(23)31-21(33)11-12-22(34)32-26-24(28(36)38-2)20(14-40-26)16-5-9-18(30)10-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: DKVKOUZRMQTWCE-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.43
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
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-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate (CID 3267433) is methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CCC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OC.

What is the InChIKey of methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate?

The InChIKey is DKVKOUZRMQTWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2N2O6S2/c1-37-27(35)23-19(15-3-7-17(29)8-4-15)13-39-25(23)31-21(33)11-12-22(34)32-26-24(28(36)38-2)20(14-40-26)16-5-9-18(30)10-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,31,33)(H,32,34).

What are the key properties of methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate?

methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate has a molecular weight of 706.43 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3267433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).