5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide

C36H43N5O6S2 — CID 78107502

About 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide

5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide (PubChem CID 78107502) has the molecular formula C36H43N5O6S2 and a molecular weight of 705.90 g/mol. Its IUPAC name is 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
• PubChem CID: 78107502
• Molecular Formula: C36H43N5O6S2
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.27
• IUPAC Name: 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
• SMILES: CC(=NNC(=O)c1ccc(C(=O)NCc2ccc(C(=O)NCCN(CCO)CCO)cc2)s1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
• InChI: InChI=1S/C36H43N5O6S2/c1-23(28-22-48-32(31(28)44)25-9-11-27(12-10-25)36(2,3)4)39-40-35(47)30-14-13-29(49-30)34(46)38-21-24-5-7-26(8-6-24)33(45)37-15-16-41(17-19-42)18-20-43/h5-14,22,42-44H,15-21H2,1-4H3,(H,37,45)(H,38,46)(H,40,47)
• InChIKey: GNZFGWMQSYNPQG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 163.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

The IUPAC name of 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide (CID 78107502) is 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

The canonical SMILES for 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide is CC(=NNC(=O)c1ccc(C(=O)NCc2ccc(C(=O)NCCN(CCO)CCO)cc2)s1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.

What is the InChIKey of 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

The InChIKey is GNZFGWMQSYNPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O6S2/c1-23(28-22-48-32(31(28)44)25-9-11-27(12-10-25)36(2,3)4)39-40-35(47)30-14-13-29(49-30)34(46)38-21-24-5-7-26(8-6-24)33(45)37-15-16-41(17-19-42)18-20-43/h5-14,22,42-44H,15-21H2,1-4H3,(H,37,45)(H,38,46)(H,40,47).

What are the key properties of 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide has a molecular weight of 705.90 g/mol, XLogP of 4.58, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 78107502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).