2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide

C20H19ClN2O3S — CID 4249988

IUPAC2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide
SMILESCOC(CNC(=O)c1cc(Sc2ccccc2Cl)nc2ccccc12)OC
InChIInChI=1S/C20H19ClN2O3S/c1-25-19(26-2)12-22-20(24)14-11-18(23-16-9-5-3-7-13(14)16)27-17-10-6-4-8-15(17)21/h3-11,19H,12H2,1-2H3,(H,22,24)
InChIKeySLNSTNNTSCUCAI-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.39
Rot. Bonds7

About 2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide

2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide (PubChem CID 4249988) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide
PubChem CID4249988
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide
SMILESCOC(CNC(=O)c1cc(Sc2ccccc2Cl)nc2ccccc12)OC
InChIInChI=1S/C20H19ClN2O3S/c1-25-19(26-2)12-22-20(24)14-11-18(23-16-9-5-3-7-13(14)16)27-17-10-6-4-8-15(17)21/h3-11,19H,12H2,1-2H3,(H,22,24)
InChIKeySLNSTNNTSCUCAI-UHFFFAOYSA-N
XLogP4.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(2-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4244425
2-(2-chlorophenyl)sulfanyl-N-[2-(4-methylphenyl)ethyl]quinoline-4-carboxamide
CID 4249991
N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 46253310
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110
N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216223
N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide
CID 20968472
2-(4-ethylphenyl)sulfanyl-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 5123542
N-(2,2-dimethoxyethyl)-2-[2-(1-hydroxyethyl)-4-methoxyanilino]quinoline-4-carboxamide
CID 70343441
N-[2-(4-methylphenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 3491620
N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4053177

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide (CID 4249988) is 2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide is COC(CNC(=O)c1cc(Sc2ccccc2Cl)nc2ccccc12)OC.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide?
The InChIKey is SLNSTNNTSCUCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-25-19(26-2)12-22-20(24)14-11-18(23-16-9-5-3-7-13(14)16)27-17-10-6-4-8-15(17)21/h3-11,19H,12H2,1-2H3,(H,22,24).
What are the key properties of 2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide?
2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide has a molecular weight of 402.90 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide is sourced from PubChem (CID 4249988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).