2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide

C26H22Cl2N4O3S2 — CID 73225133

About 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide

2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide (PubChem CID 73225133) has the molecular formula C26H22Cl2N4O3S2 and a molecular weight of 573.53 g/mol. Its IUPAC name is 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide
• PubChem CID: 73225133
• Molecular Formula: C26H22Cl2N4O3S2
• Molecular Weight: 573.53 g/mol
• Exact Mass: 572.05
• IUPAC Name: 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide
• SMILES: CC(=NNC(=O)c1ccc(C(=O)NCCCc2ccncc2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
• InChI: InChI=1S/C26H22Cl2N4O3S2/c1-15(18-14-36-24(23(18)33)17-4-5-19(27)20(28)13-17)31-32-26(35)22-7-6-21(37-22)25(34)30-10-2-3-16-8-11-29-12-9-16/h4-9,11-14,33H,2-3,10H2,1H3,(H,30,34)(H,32,35)
• InChIKey: PDXUJDVQFAQKOX-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 103.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide?

The IUPAC name of 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide (CID 73225133) is 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide?

The canonical SMILES for 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide is CC(=NNC(=O)c1ccc(C(=O)NCCCc2ccncc2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.

What is the InChIKey of 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide?

The InChIKey is PDXUJDVQFAQKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O3S2/c1-15(18-14-36-24(23(18)33)17-4-5-19(27)20(28)13-17)31-32-26(35)22-7-6-21(37-22)25(34)30-10-2-3-16-8-11-29-12-9-16/h4-9,11-14,33H,2-3,10H2,1H3,(H,30,34)(H,32,35).

What are the key properties of 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide?

2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide has a molecular weight of 573.53 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 73225133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).