6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide

C22H25FN4O3S — CID 142969697

IUPAC6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)CCN(C)C)cc23)ccc1F
InChIInChI=1S/C22H25FN4O3S/c1-13-9-15(31(29)8-7-27(2)3)11-16-20(13)25-12-17(22(24)28)21(16)26-14-5-6-18(23)19(10-14)30-4/h5-6,9-12H,7-8H2,1-4H3,(H2,24,28)(H,25,26)
InChIKeyTUBKTZLXPBCFCP-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.20
Rot. Bonds8

About 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 142969697) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
PubChem CID142969697
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)CCN(C)C)cc23)ccc1F
InChIInChI=1S/C22H25FN4O3S/c1-13-9-15(31(29)8-7-27(2)3)11-16-20(13)25-12-17(22(24)28)21(16)26-14-5-6-18(23)19(10-14)30-4/h5-6,9-12H,7-8H2,1-4H3,(H2,24,28)(H,25,26)
InChIKeyTUBKTZLXPBCFCP-UHFFFAOYSA-N
XLogP3.20
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluoro-3-methoxyanilino)-6,8-dimethylquinoline-3-carboxamide
CID 58505056
4-(4-fluoro-3-methoxyanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11350199
6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11156025
6-[3-(dimethylamino)-3-oxopropyl]sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
CID 67424115
4-(4-fluoro-3-methoxyanilino)-8-methyl-6-(morpholine-4-carbonyl)quinoline-3-carboxamide
CID 11328073
2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid
CID 69250993
6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
CID 67423812
4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11271250
3-carbamoyl-8-methyl-4-(3-methylanilino)quinoline-6-carboxylic acid
CID 58946117
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
[3-carbamoyl-4-(3-cyanoanilino)-8-methylquinolin-6-yl]methanesulfinate
CID 174515980
5-amino-2-(4-fluoro-3-methoxyanilino)benzamide
CID 114840634

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The IUPAC name of 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 142969697) is 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The canonical SMILES for 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)CCN(C)C)cc23)ccc1F.
What is the InChIKey of 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The InChIKey is TUBKTZLXPBCFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-13-9-15(31(29)8-7-27(2)3)11-16-20(13)25-12-17(22(24)28)21(16)26-14-5-6-18(23)19(10-14)30-4/h5-6,9-12H,7-8H2,1-4H3,(H2,24,28)(H,25,26).
What are the key properties of 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide?
6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 142969697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).