5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

C24H16Cl2N6O2S — CID 59849115

IUPAC5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2-c2ccc(Cl)nc2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C24H16Cl2N6O2S/c25-21-8-4-15(12-27-21)18-11-17(31-10-2-1-3-23(31)33)5-6-19(18)32-14-16(29-30-32)13-28-24(34)20-7-9-22(26)35-20/h1-12,14H,13H2,(H,28,34)
InChIKeyQMSNANWYGQKOFV-UHFFFAOYSA-N
MW523.41 g/mol
LogP4.78
Rot. Bonds6

About 5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 59849115) has the molecular formula C24H16Cl2N6O2S and a molecular weight of 523.41 g/mol. Its IUPAC name is 5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID59849115
Molecular FormulaC24H16Cl2N6O2S
Molecular Weight523.41 g/mol
Exact Mass522.04
IUPAC Name5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2-c2ccc(Cl)nc2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C24H16Cl2N6O2S/c25-21-8-4-15(12-27-21)18-11-17(31-10-2-1-3-23(31)33)5-6-19(18)32-14-16(29-30-32)13-28-24(34)20-7-9-22(26)35-20/h1-12,14H,13H2,(H,28,34)
InChIKeyQMSNANWYGQKOFV-UHFFFAOYSA-N
XLogP4.78
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 59849115) is 5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is O=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2-c2ccc(Cl)nc2)nn1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is QMSNANWYGQKOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N6O2S/c25-21-8-4-15(12-27-21)18-11-17(31-10-2-1-3-23(31)33)5-6-19(18)32-14-16(29-30-32)13-28-24(34)20-7-9-22(26)35-20/h1-12,14H,13H2,(H,28,34).
What are the key properties of 5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 523.41 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-[2-(6-chloro-3-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59849115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).