4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

C22H18ClF3N4O3S — CID 134333929

IUPAC4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC4(C(F)(F)F)CC4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C22H18ClF3N4O3S/c1-32-18-10-16-12(9-13(18)19(27)31)17(4-7-28-16)33-11-2-3-15(14(23)8-11)29-20(34)30-21(5-6-21)22(24,25)26/h2-4,7-10H,5-6H2,1H3,(H2,27,31)(H2,29,30,34)
InChIKeyWRIHQARCPSLYAR-UHFFFAOYSA-N
MW510.93 g/mol
LogP5.17
Rot. Bonds6

About 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333929) has the molecular formula C22H18ClF3N4O3S and a molecular weight of 510.93 g/mol. Its IUPAC name is 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134333929
Molecular FormulaC22H18ClF3N4O3S
Molecular Weight510.93 g/mol
Exact Mass510.07
IUPAC Name4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC4(C(F)(F)F)CC4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C22H18ClF3N4O3S/c1-32-18-10-16-12(9-13(18)19(27)31)17(4-7-28-16)33-11-2-3-15(14(23)8-11)29-20(34)30-21(5-6-21)22(24,25)26/h2-4,7-10H,5-6H2,1H3,(H2,27,31)(H2,29,30,34)
InChIKeyWRIHQARCPSLYAR-UHFFFAOYSA-N
XLogP5.17
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.93
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 138569506
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166612
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate
CID 134333805

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134333929) is 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=S)NC4(C(F)(F)F)CC4)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is WRIHQARCPSLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3S/c1-32-18-10-16-12(9-13(18)19(27)31)17(4-7-28-16)33-11-2-3-15(14(23)8-11)29-20(34)30-21(5-6-21)22(24,25)26/h2-4,7-10H,5-6H2,1H3,(H2,27,31)(H2,29,30,34).
What are the key properties of 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 510.93 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).