[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate

C22H18ClF3N4O4S2 — CID 58965319

IUPAC[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C)cnc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O4S2/c1-12-11-28-16-10-18(34-36(31,32)22(24,25)26)17(33-3)9-14(16)20(12)29-13-4-5-19(15(23)8-13)35-21-27-6-7-30(21)2/h4-11H,1-3H3,(H,28,29)
InChIKeyWWCPIEYUCUCJDT-UHFFFAOYSA-N
MW558.99 g/mol
LogP6.06
Rot. Bonds7

About [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate

[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 58965319) has the molecular formula C22H18ClF3N4O4S2 and a molecular weight of 558.99 g/mol. Its IUPAC name is [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate
PubChem CID58965319
Molecular FormulaC22H18ClF3N4O4S2
Molecular Weight558.99 g/mol
Exact Mass558.04
IUPAC Name[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C)cnc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O4S2/c1-12-11-28-16-10-18(34-36(31,32)22(24,25)26)17(33-3)9-14(16)20(12)29-13-4-5-19(15(23)8-13)35-21-27-6-7-30(21)2/h4-11H,1-3H3,(H,28,29)
InChIKeyWWCPIEYUCUCJDT-UHFFFAOYSA-N
XLogP6.06
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate 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

N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine
CID 58965317
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 25218822
2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile
CID 134594410
6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile
CID 101452323
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
CID 91299551
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoro-6-(thiomorpholin-4-ylmethoxy)quinoline-3-carbonitrile
CID 101452329
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
CID 101452325
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile
CID 101452342
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile
CID 24778086
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 24777707
N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-(1-methylsulfonylpiperidin-2-yl)oxyquinazolin-4-amine
CID 90759064
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile
CID 23438212

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate (CID 58965319) is [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C)cnc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is WWCPIEYUCUCJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4S2/c1-12-11-28-16-10-18(34-36(31,32)22(24,25)26)17(33-3)9-14(16)20(12)29-13-4-5-19(15(23)8-13)35-21-27-6-7-30(21)2/h4-11H,1-3H3,(H,28,29).
What are the key properties of [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate?
[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 558.99 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58965319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).