6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid

C15H10Cl2F2N2O3S — CID 177238443

IUPAC6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(Sc2c(Cl)ccc3c2CNC3)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H10Cl2F2N2O3S/c16-8-2-1-6-4-20-5-7(6)12(8)25-9-3-10(15(17,18)19)21-13(22)11(9)14(23)24/h1-3,20H,4-5H2,(H,21,22)(H,23,24)
InChIKeyUALZIAZLGAQRCU-UHFFFAOYSA-N
MW407.23 g/mol
LogP3.77
Rot. Bonds4

About 6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid

6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238443) has the molecular formula C15H10Cl2F2N2O3S and a molecular weight of 407.23 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177238443
Molecular FormulaC15H10Cl2F2N2O3S
Molecular Weight407.23 g/mol
Exact Mass405.98
IUPAC Name6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1c(Sc2c(Cl)ccc3c2CNC3)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H10Cl2F2N2O3S/c16-8-2-1-6-4-20-5-7(6)12(8)25-9-3-10(15(17,18)19)21-13(22)11(9)14(23)24/h1-3,20H,4-5H2,(H,21,22)(H,23,24)
InChIKeyUALZIAZLGAQRCU-UHFFFAOYSA-N
XLogP3.77
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238704
tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate
CID 177239247
6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239374

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238443) is 6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c(Sc2c(Cl)ccc3c2CNC3)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is UALZIAZLGAQRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F2N2O3S/c16-8-2-1-6-4-20-5-7(6)12(8)25-9-3-10(15(17,18)19)21-13(22)11(9)14(23)24/h1-3,20H,4-5H2,(H,21,22)(H,23,24).
What are the key properties of 6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid?
6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 407.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).