[6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone

C20H16Cl3N3OS — CID 53052673

IUPAC[6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2ccc(Cl)cc2c1Nc1ccc(Cl)c(Cl)c1)N1CCSCC1
InChIInChI=1S/C20H16Cl3N3OS/c21-12-1-4-18-14(9-12)19(25-13-2-3-16(22)17(23)10-13)15(11-24-18)20(27)26-5-7-28-8-6-26/h1-4,9-11H,5-8H2,(H,24,25)
InChIKeyWZEWIOBJQOUOGA-UHFFFAOYSA-N
MW452.79 g/mol
LogP6.13
Rot. Bonds3

About [6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone

[6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 53052673) has the molecular formula C20H16Cl3N3OS and a molecular weight of 452.79 g/mol. Its IUPAC name is [6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID53052673
Molecular FormulaC20H16Cl3N3OS
Molecular Weight452.79 g/mol
Exact Mass451.01
IUPAC Name[6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2ccc(Cl)cc2c1Nc1ccc(Cl)c(Cl)c1)N1CCSCC1
InChIInChI=1S/C20H16Cl3N3OS/c21-12-1-4-18-14(9-12)19(25-13-2-3-16(22)17(23)10-13)15(11-24-18)20(27)26-5-7-28-8-6-26/h1-4,9-11H,5-8H2,(H,24,25)
InChIKeyWZEWIOBJQOUOGA-UHFFFAOYSA-N
XLogP6.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.79
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-bromoanilino)-6-chloroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53001765
[6-fluoro-4-(3-fluoroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001564
[6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53335880
[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032710
[4-(4-chloroanilino)-7-methyl-1,8-naphthyridin-3-yl]-thiomorpholin-4-ylmethanone;hydrochloride
CID 146063957
[4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001674
[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032705
[6-chloro-4-(5-chloro-2,4-dimethoxyanilino)quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53001764
[6-chloro-4-[[(1S)-1-phenylethyl]amino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 95795098
[4-(2,6-dimethylanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001611
6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylic acid;hydrochloride
CID 20982489
[6-chloro-4-[(4-ethylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825088

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone (CID 53052673) is [6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone is O=C(c1cnc2ccc(Cl)cc2c1Nc1ccc(Cl)c(Cl)c1)N1CCSCC1.
What is the InChIKey of [6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is WZEWIOBJQOUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3OS/c21-12-1-4-18-14(9-12)19(25-13-2-3-16(22)17(23)10-13)15(11-24-18)20(27)26-5-7-28-8-6-26/h1-4,9-11H,5-8H2,(H,24,25).
What are the key properties of [6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
[6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 452.79 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 53052673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).