4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol

C15H13Cl3F2N2O3S — CID 177238470

IUPAC4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol
SMILESCO.NCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C14H9Cl3F2N2O2S.CH4O/c15-8-2-1-6(4-20)11(16)12(8)24-9-3-10(14(17,18)19)21-13(23)7(9)5-22;1-2/h1-3,5H,4,20H2,(H,21,23);2H,1H3
InChIKeyYZGYYZUWLCHPOM-UHFFFAOYSA-N
MW445.70 g/mol
LogP4.00
Rot. Bonds5

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

4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol (PubChem CID 177238470) has the molecular formula C15H13Cl3F2N2O3S and a molecular weight of 445.70 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol.

Molecular Properties

Compound Name4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol
PubChem CID177238470
Molecular FormulaC15H13Cl3F2N2O3S
Molecular Weight445.70 g/mol
Exact Mass443.97
IUPAC Name4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol
SMILESCO.NCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C14H9Cl3F2N2O2S.CH4O/c15-8-2-1-6(4-20)11(16)12(8)24-9-3-10(14(17,18)19)21-13(23)7(9)5-22;1-2/h1-3,5H,4,20H2,(H,21,23);2H,1H3
InChIKeyYZGYYZUWLCHPOM-UHFFFAOYSA-N
XLogP4.00
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.70
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol?
The IUPAC name of 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol (CID 177238470) is 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol.
What is the SMILES notation for 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol?
The canonical SMILES for 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol is CO.NCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl.
What is the InChIKey of 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol?
The InChIKey is YZGYYZUWLCHPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3F2N2O2S.CH4O/c15-8-2-1-6(4-20)11(16)12(8)24-9-3-10(14(17,18)19)21-13(23)7(9)5-22;1-2/h1-3,5H,4,20H2,(H,21,23);2H,1H3.
What are the key properties of 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol?
4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol has a molecular weight of 445.70 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;methanol is sourced from PubChem (CID 177238470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).