[6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone

C22H22ClN3O3S — CID 53335880

IUPAC[6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)c(OC)c1
InChIInChI=1S/C22H22ClN3O3S/c1-28-15-4-6-19(20(12-15)29-2)25-21-16-11-14(23)3-5-18(16)24-13-17(21)22(27)26-7-9-30-10-8-26/h3-6,11-13H,7-10H2,1-2H3,(H,24,25)
InChIKeyOEHHGJKLQIXECW-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.84
Rot. Bonds5

About [6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone

[6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 53335880) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is [6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID53335880
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name[6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)c(OC)c1
InChIInChI=1S/C22H22ClN3O3S/c1-28-15-4-6-19(20(12-15)29-2)25-21-16-11-14(23)3-5-18(16)24-13-17(21)22(27)26-7-9-30-10-8-26/h3-6,11-13H,7-10H2,1-2H3,(H,24,25)
InChIKeyOEHHGJKLQIXECW-UHFFFAOYSA-N
XLogP4.84
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-chloro-4-(5-chloro-2,4-dimethoxyanilino)quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53001764
[6-chloro-4-(3,4-dichloroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53052673
6-chloro-4-(2,4-dimethoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 71779766
4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide
CID 22170322
[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032705
[6-chloro-4-[(3,4-dimethoxyphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333943
[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
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
1-(6-chloro-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)urea
CID 10071543
4-(2-chloroanilino)-6-methoxyquinoline-3-carboxylic acid;hydrochloride
CID 18590638
4-(2-bromoanilino)-6-methoxyquinoline-3-carboxamide;4-(2,4-dimethoxyanilino)-6-methoxyquinoline-3-carboxamide;6-methoxy-4-(2-methoxyanilino)quinoline-3-carboxamide
CID 159082888

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone (CID 53335880) is [6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone is COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)c(OC)c1.
What is the InChIKey of [6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is OEHHGJKLQIXECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-28-15-4-6-19(20(12-15)29-2)25-21-16-11-14(23)3-5-18(16)24-13-17(21)22(27)26-7-9-30-10-8-26/h3-6,11-13H,7-10H2,1-2H3,(H,24,25).
What are the key properties of [6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
[6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 443.96 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(2,4-dimethoxyanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 53335880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).