2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide

C24H20Cl2N6O3S — CID 135977539

IUPAC2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
SMILESC/C(=N\NC(=O)c1ccc(C(=O)NCc2ccncc2)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C24H20Cl2N6O3S/c1-13(21-14(2)31-32(24(21)35)16-3-4-17(25)18(26)11-16)29-30-23(34)20-6-5-19(36-20)22(33)28-12-15-7-9-27-10-8-15/h3-11,31H,12H2,1-2H3,(H,28,33)(H,30,34)/b29-13+
InChIKeySQGBKDAMXPLSJH-VFLNYLIXSA-N
MW543.44 g/mol
LogP4.32
Rot. Bonds7

About 2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide

2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide (PubChem CID 135977539) has the molecular formula C24H20Cl2N6O3S and a molecular weight of 543.44 g/mol. Its IUPAC name is 2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
PubChem CID135977539
Molecular FormulaC24H20Cl2N6O3S
Molecular Weight543.44 g/mol
Exact Mass542.07
IUPAC Name2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
SMILESC/C(=N\NC(=O)c1ccc(C(=O)NCc2ccncc2)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C24H20Cl2N6O3S/c1-13(21-14(2)31-32(24(21)35)16-3-4-17(25)18(26)11-16)29-30-23(34)20-6-5-19(36-20)22(33)28-12-15-7-9-27-10-8-15/h3-11,31H,12H2,1-2H3,(H,28,33)(H,30,34)/b29-13+
InChIKeySQGBKDAMXPLSJH-VFLNYLIXSA-N
XLogP4.32
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.44
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide (CID 135977539) is 2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide is C/C(=N\NC(=O)c1ccc(C(=O)NCc2ccncc2)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
The InChIKey is SQGBKDAMXPLSJH-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H20Cl2N6O3S/c1-13(21-14(2)31-32(24(21)35)16-3-4-17(25)18(26)11-16)29-30-23(34)20-6-5-19(36-20)22(33)28-12-15-7-9-27-10-8-15/h3-11,31H,12H2,1-2H3,(H,28,33)(H,30,34)/b29-13+.
What are the key properties of 2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide has a molecular weight of 543.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 135977539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).