6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile

C23H14Cl2N2O2S — CID 171716488

IUPAC6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(OCc3ccccc3)cc2)cc(-c2cc(Cl)sc2Cl)[nH]c1=O
InChIInChI=1S/C23H14Cl2N2O2S/c24-21-11-18(22(25)30-21)20-10-17(19(12-26)23(28)27-20)15-6-8-16(9-7-15)29-13-14-4-2-1-3-5-14/h1-11H,13H2,(H,27,28)
InChIKeyAZOGEQLRAGELJQ-UHFFFAOYSA-N
MW453.35 g/mol
LogP6.53
Rot. Bonds5

About 6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile

6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile (PubChem CID 171716488) has the molecular formula C23H14Cl2N2O2S and a molecular weight of 453.35 g/mol. Its IUPAC name is 6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile
PubChem CID171716488
Molecular FormulaC23H14Cl2N2O2S
Molecular Weight453.35 g/mol
Exact Mass452.02
IUPAC Name6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(OCc3ccccc3)cc2)cc(-c2cc(Cl)sc2Cl)[nH]c1=O
InChIInChI=1S/C23H14Cl2N2O2S/c24-21-11-18(22(25)30-21)20-10-17(19(12-26)23(28)27-20)15-6-8-16(9-7-15)29-13-14-4-2-1-3-5-14/h1-11H,13H2,(H,27,28)
InChIKeyAZOGEQLRAGELJQ-UHFFFAOYSA-N
XLogP6.53
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile (CID 171716488) is 6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile is N#Cc1c(-c2ccc(OCc3ccccc3)cc2)cc(-c2cc(Cl)sc2Cl)[nH]c1=O.
What is the InChIKey of 6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile?
The InChIKey is AZOGEQLRAGELJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O2S/c24-21-11-18(22(25)30-21)20-10-17(19(12-26)23(28)27-20)15-6-8-16(9-7-15)29-13-14-4-2-1-3-5-14/h1-11H,13H2,(H,27,28).
What are the key properties of 6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile?
6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile has a molecular weight of 453.35 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichlorothiophen-3-yl)-2-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 171716488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).