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

C14H8Cl3F2NO3S — CID 177239635

IUPAC6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESCOc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C14H8Cl3F2NO3S/c1-23-8-3-2-7(15)12(11(8)16)24-9-4-10(14(17,18)19)20-13(22)6(9)5-21/h2-5H,1H3,(H,20,22)
InChIKeyXSZWNXDGRQKYHV-UHFFFAOYSA-N
MW414.64 g/mol
LogP4.94
Rot. Bonds5

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

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 177239635) has the molecular formula C14H8Cl3F2NO3S and a molecular weight of 414.64 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID177239635
Molecular FormulaC14H8Cl3F2NO3S
Molecular Weight414.64 g/mol
Exact Mass412.93
IUPAC Name6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESCOc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C14H8Cl3F2NO3S/c1-23-8-3-2-7(15)12(11(8)16)24-9-4-10(14(17,18)19)20-13(22)6(9)5-21/h2-5H,1H3,(H,20,22)
InChIKeyXSZWNXDGRQKYHV-UHFFFAOYSA-N
XLogP4.94
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (CID 177239635) is 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is COc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is XSZWNXDGRQKYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3F2NO3S/c1-23-8-3-2-7(15)12(11(8)16)24-9-4-10(14(17,18)19)20-13(22)6(9)5-21/h2-5H,1H3,(H,20,22).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 414.64 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methoxyphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 177239635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).