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

C24H21Cl2N5O3S2 — CID 73225214

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

2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide (PubChem CID 73225214) has the molecular formula C24H21Cl2N5O3S2 and a molecular weight of 562.50 g/mol. Its IUPAC name is 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide
• PubChem CID: 73225214
• Molecular Formula: C24H21Cl2N5O3S2
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.05
• IUPAC Name: 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide
• SMILES: CC(=NNC(=O)c1ccc(C(=O)NCc2cc(C)n(C)n2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
• InChI: InChI=1S/C24H21Cl2N5O3S2/c1-12-8-15(30-31(12)3)10-27-23(33)19-6-7-20(36-19)24(34)29-28-13(2)16-11-35-22(21(16)32)14-4-5-17(25)18(26)9-14/h4-9,11,32H,10H2,1-3H3,(H,27,33)(H,29,34)
• InChIKey: KNBDMORGFIFMHW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 108.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
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-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide?

The IUPAC name of 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide (CID 73225214) is 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide.

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

The canonical SMILES for 2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide is CC(=NNC(=O)c1ccc(C(=O)NCc2cc(C)n(C)n2)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-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide?

The InChIKey is KNBDMORGFIFMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3S2/c1-12-8-15(30-31(12)3)10-27-23(33)19-6-7-20(36-19)24(34)29-28-13(2)16-11-35-22(21(16)32)14-4-5-17(25)18(26)9-14/h4-9,11,32H,10H2,1-3H3,(H,27,33)(H,29,34).

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

2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide has a molecular weight of 562.50 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 73225214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).