4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide

C23H26N4O3S — CID 142969698

IUPAC4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3ccc(SCCNC(=O)C(C)C)cc23)c1
InChIInChI=1S/C23H26N4O3S/c1-14(2)23(29)25-9-10-31-17-7-8-20-18(12-17)21(19(13-26-20)22(24)28)27-15-5-4-6-16(11-15)30-3/h4-8,11-14H,9-10H2,1-3H3,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyUMTHIOOQJLXERS-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.95
Rot. Bonds9

About 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide

4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide (PubChem CID 142969698) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide
PubChem CID142969698
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3ccc(SCCNC(=O)C(C)C)cc23)c1
InChIInChI=1S/C23H26N4O3S/c1-14(2)23(29)25-9-10-31-17-7-8-20-18(12-17)21(19(13-26-20)22(24)28)27-15-5-4-6-16(11-15)30-3/h4-8,11-14H,9-10H2,1-3H3,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyUMTHIOOQJLXERS-UHFFFAOYSA-N
XLogP3.95
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-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-(3-methoxyanilino)-6-N-(6-methoxy-3-pyridinyl)quinoline-3,6-dicarboxamide
CID 11374151
4-(3-methoxyanilino)-7-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11269155
4-(3-ethylanilino)-7-methoxyquinoline-3-carboxamide
CID 174510815
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
4-(3-methoxyanilino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 11437948
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
8-(dimethylsulfamoyl)-4-(3-methoxyanilino)quinoline-3-carboxamide
CID 69119423
4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide
CID 123709132
4-(3-hydroxyanilino)-6-methylquinoline-3-carboxamide;sulfur dioxide
CID 158839426
4-(3-carboxylatoanilino)-6-methoxyquinoline-3-carboxylate
CID 7137761
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11363067
3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790549

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide?
The IUPAC name of 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide (CID 142969698) is 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide.
What is the SMILES notation for 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide?
The canonical SMILES for 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3ccc(SCCNC(=O)C(C)C)cc23)c1.
What is the InChIKey of 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide?
The InChIKey is UMTHIOOQJLXERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-14(2)23(29)25-9-10-31-17-7-8-20-18(12-17)21(19(13-26-20)22(24)28)27-15-5-4-6-16(11-15)30-3/h4-8,11-14H,9-10H2,1-3H3,(H2,24,28)(H,25,29)(H,26,27).
What are the key properties of 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide?
4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-6-[2-(2-methylpropanoylamino)ethylsulfanyl]quinoline-3-carboxamide is sourced from PubChem (CID 142969698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).