6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

C16H10Cl3F2NO2S — CID 177239403

IUPAC6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(Sc2c(Cl)ccc(C3CC3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H10Cl3F2NO2S/c17-10-4-3-8(7-1-2-7)13(18)14(10)25-11-5-12(16(19,20)21)22-15(24)9(11)6-23/h3-7H,1-2H2,(H,22,24)
InChIKeyKLTCSRWYCBJMGO-UHFFFAOYSA-N
MW424.68 g/mol
LogP5.81
Rot. Bonds5

About 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 177239403) has the molecular formula C16H10Cl3F2NO2S and a molecular weight of 424.68 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID177239403
Molecular FormulaC16H10Cl3F2NO2S
Molecular Weight424.68 g/mol
Exact Mass422.95
IUPAC Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c(Sc2c(Cl)ccc(C3CC3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H10Cl3F2NO2S/c17-10-4-3-8(7-1-2-7)13(18)14(10)25-11-5-12(16(19,20)21)22-15(24)9(11)6-23/h3-7H,1-2H2,(H,22,24)
InChIKeyKLTCSRWYCBJMGO-UHFFFAOYSA-N
XLogP5.81
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (CID 177239403) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is O=Cc1c(Sc2c(Cl)ccc(C3CC3)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is KLTCSRWYCBJMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F2NO2S/c17-10-4-3-8(7-1-2-7)13(18)14(10)25-11-5-12(16(19,20)21)22-15(24)9(11)6-23/h3-7H,1-2H2,(H,22,24).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 424.68 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 177239403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).