2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide

C28H25BrN4O5S2 — CID 78101785

About 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide

2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide (PubChem CID 78101785) has the molecular formula C28H25BrN4O5S2 and a molecular weight of 641.57 g/mol. Its IUPAC name is 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide
• PubChem CID: 78101785
• Molecular Formula: C28H25BrN4O5S2
• Molecular Weight: 641.57 g/mol
• Exact Mass: 640.04
• IUPAC Name: 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide
• SMILES: CC(=NNC(=O)c1ccc(C(=O)NCc2ccc(C(=O)NCCO)cc2)s1)c1csc(-c2ccc(Br)cc2)c1O
• InChI: InChI=1S/C28H25BrN4O5S2/c1-16(21-15-39-25(24(21)35)18-6-8-20(29)9-7-18)32-33-28(38)23-11-10-22(40-23)27(37)31-14-17-2-4-19(5-3-17)26(36)30-12-13-34/h2-11,15,34-35H,12-14H2,1H3,(H,30,36)(H,31,37)(H,33,38)
• InChIKey: SOHAFPZIBGBALX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 140.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide?

The IUPAC name of 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide (CID 78101785) is 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide?

The canonical SMILES for 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide is CC(=NNC(=O)c1ccc(C(=O)NCc2ccc(C(=O)NCCO)cc2)s1)c1csc(-c2ccc(Br)cc2)c1O.

What is the InChIKey of 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide?

The InChIKey is SOHAFPZIBGBALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN4O5S2/c1-16(21-15-39-25(24(21)35)18-6-8-20(29)9-7-18)32-33-28(38)23-11-10-22(40-23)27(37)31-14-17-2-4-19(5-3-17)26(36)30-12-13-34/h2-11,15,34-35H,12-14H2,1H3,(H,30,36)(H,31,37)(H,33,38).

What are the key properties of 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide?

2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide has a molecular weight of 641.57 g/mol, XLogP of 4.75, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 78101785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).