4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde

C14H10Cl2F2N2O2S — CID 177238975

IUPAC4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde
SMILESNCc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C=O
InChIInChI=1S/C14H10Cl2F2N2O2S/c15-9-3-1-2-7(5-19)12(9)23-10-4-11(14(16,17)18)20-13(22)8(10)6-21/h1-4,6H,5,19H2,(H,20,22)
InChIKeyKAYHPWLMZPOGSF-UHFFFAOYSA-N
MW379.22 g/mol
LogP3.74
Rot. Bonds5

About 4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde

4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 177238975) has the molecular formula C14H10Cl2F2N2O2S and a molecular weight of 379.22 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID177238975
Molecular FormulaC14H10Cl2F2N2O2S
Molecular Weight379.22 g/mol
Exact Mass377.98
IUPAC Name4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde
SMILESNCc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C=O
InChIInChI=1S/C14H10Cl2F2N2O2S/c15-9-3-1-2-7(5-19)12(9)23-10-4-11(14(16,17)18)20-13(22)8(10)6-21/h1-4,6H,5,19H2,(H,20,22)
InChIKeyKAYHPWLMZPOGSF-UHFFFAOYSA-N
XLogP3.74
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 53.74
H-Bond Donors ≤ 52
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 4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde (CID 177238975) is 4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde is NCc1cccc(Cl)c1Sc1cc(C(F)(F)Cl)[nH]c(=O)c1C=O.
What is the InChIKey of 4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is KAYHPWLMZPOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F2N2O2S/c15-9-3-1-2-7(5-19)12(9)23-10-4-11(14(16,17)18)20-13(22)8(10)6-21/h1-4,6H,5,19H2,(H,20,22).
What are the key properties of 4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde?
4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 379.22 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 177238975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).