methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate

C22H18ClF2N3O4S — CID 134333805

IUPACmethyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(NC(=S)N4CC(F)(F)C4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C22H18ClF2N3O4S/c1-30-19-9-17-13(8-14(19)20(29)31-2)18(5-6-26-17)32-12-3-4-16(15(23)7-12)27-21(33)28-10-22(24,25)11-28/h3-9H,10-11H2,1-2H3,(H,27,33)
InChIKeyWTXBFVAMZTZWRX-UHFFFAOYSA-N
MW493.92 g/mol
LogP5.12
Rot. Bonds5

About methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate

methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate (PubChem CID 134333805) has the molecular formula C22H18ClF2N3O4S and a molecular weight of 493.92 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate
PubChem CID134333805
Molecular FormulaC22H18ClF2N3O4S
Molecular Weight493.92 g/mol
Exact Mass493.07
IUPAC Namemethyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(NC(=S)N4CC(F)(F)C4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C22H18ClF2N3O4S/c1-30-19-9-17-13(8-14(19)20(29)31-2)18(5-6-26-17)32-12-3-4-16(15(23)7-12)27-21(33)28-10-22(24,25)11-28/h3-9H,10-11H2,1-2H3,(H,27,33)
InChIKeyWTXBFVAMZTZWRX-UHFFFAOYSA-N
XLogP5.12
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate with MolForge

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Related Compounds

[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789
N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide
CID 145166819
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-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate?
The IUPAC name of methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate (CID 134333805) is methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate is COC(=O)c1cc2c(Oc3ccc(NC(=S)N4CC(F)(F)C4)c(Cl)c3)ccnc2cc1OC.
What is the InChIKey of methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate?
The InChIKey is WTXBFVAMZTZWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O4S/c1-30-19-9-17-13(8-14(19)20(29)31-2)18(5-6-26-17)32-12-3-4-16(15(23)7-12)27-21(33)28-10-22(24,25)11-28/h3-9H,10-11H2,1-2H3,(H,27,33).
What are the key properties of methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate?
methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate has a molecular weight of 493.92 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate is sourced from PubChem (CID 134333805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).