4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C21H18ClFN4O3S — CID 134333789

IUPAC4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)N4CC(F)C4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C21H18ClFN4O3S/c1-29-19-8-17-13(7-14(19)20(24)28)18(4-5-25-17)30-12-2-3-16(15(22)6-12)26-21(31)27-9-11(23)10-27/h2-8,11H,9-10H2,1H3,(H2,24,28)(H,26,31)
InChIKeyLVQOBPVELAVWAL-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.14
Rot. Bonds5

About 4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333789) has the molecular formula C21H18ClFN4O3S and a molecular weight of 460.92 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134333789
Molecular FormulaC21H18ClFN4O3S
Molecular Weight460.92 g/mol
Exact Mass460.08
IUPAC Name4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)N4CC(F)C4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C21H18ClFN4O3S/c1-29-19-8-17-13(7-14(19)20(24)28)18(4-5-25-17)30-12-2-3-16(15(22)6-12)26-21(31)27-9-11(23)10-27/h2-8,11H,9-10H2,1H3,(H2,24,28)(H,26,31)
InChIKeyLVQOBPVELAVWAL-UHFFFAOYSA-N
XLogP4.14
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate
CID 134333805
4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134334082
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
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-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333929
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 138569506

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134333789) is 4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=S)N4CC(F)C4)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is LVQOBPVELAVWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S/c1-29-19-8-17-13(7-14(19)20(24)28)18(4-5-25-17)30-12-2-3-16(15(22)6-12)26-21(31)27-9-11(23)10-27/h2-8,11H,9-10H2,1H3,(H2,24,28)(H,26,31).
What are the key properties of 4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).