1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

C121H109Cl5F3N19O17S5 — CID 158716022

IUPAC1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOCCCC(=O)c1cc2c(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)ccnc2cc1OC.COc1cc2nccc(Oc3ccc(NC(=S)N4CCC(O)C4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)CC1CC1.COc1cc2nccc(Oc3ccc(NC(=S)NCc4cccnc4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C25H18ClF3N4O3S.C25H26ClN3O4S.C25H24ClN3O3S.C24H20ClN5O3S.C22H21ClN4O4S/c1-35-22-12-20-16(11-17(22)23(30)34)21(7-8-31-20)36-15-5-6-19(18(26)10-15)33-24(37)32-14-4-2-3-13(9-14)25(27,28)29;1-31-11-3-4-22(30)18-13-17-21(14-24(18)32-2)27-10-9-23(17)33-16-7-8-20(19(26)12-16)29-25(34)28-15-5-6-15;1-31-24-13-21-17(12-18(24)22(30)10-14-2-3-14)23(8-9-27-21)32-16-6-7-20(19(26)11-16)29-25(33)28-15-4-5-15;1-32-22-11-20-16(10-17(22)23(26)31)21(6-8-28-20)33-15-4-5-19(18(25)9-15)30-24(34)29-13-14-3-2-7-27-12-14;1-30-20-10-18-14(9-15(20)21(24)29)19(4-6-25-18)31-13-2-3-17(16(23)8-13)26-22(32)27-7-5-12(28)11-27/h2-12H,1H3,(H2,30,34)(H2,32,33,37);7-10,12-15H,3-6,11H2,1-2H3,(H2,28,29,34);6-9,11-15H,2-5,10H2,1H3,(H2,28,29,33);2-12H,13H2,1H3,(H2,26,31)(H2,29,30,34);2-4,6,8-10,12,28H,5,7,11H2,1H3,(H2,24,29)(H,26,32)
InChIKeyIJHYZSSUMFCQHL-UHFFFAOYSA-N
MW2495.91 g/mol
LogP26.70
Rot. Bonds36

About 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 158716022) has the molecular formula C121H109Cl5F3N19O17S5 and a molecular weight of 2495.91 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID158716022
Molecular FormulaC121H109Cl5F3N19O17S5
Molecular Weight2495.91 g/mol
Exact Mass2491.52
IUPAC Name1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOCCCC(=O)c1cc2c(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)ccnc2cc1OC.COc1cc2nccc(Oc3ccc(NC(=S)N4CCC(O)C4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)CC1CC1.COc1cc2nccc(Oc3ccc(NC(=S)NCc4cccnc4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C25H18ClF3N4O3S.C25H26ClN3O4S.C25H24ClN3O3S.C24H20ClN5O3S.C22H21ClN4O4S/c1-35-22-12-20-16(11-17(22)23(30)34)21(7-8-31-20)36-15-5-6-19(18(26)10-15)33-24(37)32-14-4-2-3-13(9-14)25(27,28)29;1-31-11-3-4-22(30)18-13-17-21(14-24(18)32-2)27-10-9-23(17)33-16-7-8-20(19(26)12-16)29-25(34)28-15-5-6-15;1-31-24-13-21-17(12-18(24)22(30)10-14-2-3-14)23(8-9-27-21)32-16-6-7-20(19(26)11-16)29-25(33)28-15-4-5-15;1-32-22-11-20-16(10-17(22)23(26)31)21(6-8-28-20)33-15-4-5-19(18(25)9-15)30-24(34)29-13-14-3-2-7-27-12-14;1-30-20-10-18-14(9-15(20)21(24)29)19(4-6-25-18)31-13-2-3-17(16(23)8-13)26-22(32)27-7-5-12(28)11-27/h2-12H,1H3,(H2,30,34)(H2,32,33,37);7-10,12-15H,3-6,11H2,1-2H3,(H2,28,29,34);6-9,11-15H,2-5,10H2,1H3,(H2,28,29,33);2-12H,13H2,1H3,(H2,26,31)(H2,29,30,34);2-4,6,8-10,12,28H,5,7,11H2,1H3,(H2,24,29)(H,26,32)
InChIKeyIJHYZSSUMFCQHL-UHFFFAOYSA-N
XLogP26.70
TPSA474.02 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002495.91
LogP ≤ 526.70
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-7-methoxy-N-(2,2,2-trifluoroethyl)quinoline-6-carboxamide;4-[3-chloro-4-(dimethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-hydroxypyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(phenylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(1H-pyrazol-5-ylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[[1-(cyclopropylcarbamothioyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
CID 158772801
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333929
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide
CID 155184854
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 158716022) is 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is COCCCC(=O)c1cc2c(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)ccnc2cc1OC.COc1cc2nccc(Oc3ccc(NC(=S)N4CCC(O)C4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)CC1CC1.COc1cc2nccc(Oc3ccc(NC(=S)NCc4cccnc4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is IJHYZSSUMFCQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O3S.C25H26ClN3O4S.C25H24ClN3O3S.C24H20ClN5O3S.C22H21ClN4O4S/c1-35-22-12-20-16(11-17(22)23(30)34)21(7-8-31-20)36-15-5-6-19(18(26)10-15)33-24(37)32-14-4-2-3-13(9-14)25(27,28)29;1-31-11-3-4-22(30)18-13-17-21(14-24(18)32-2)27-10-9-23(17)33-16-7-8-20(19(26)12-16)29-25(34)28-15-5-6-15;1-31-24-13-21-17(12-18(24)22(30)10-14-2-3-14)23(8-9-27-21)32-16-6-7-20(19(26)11-16)29-25(33)28-15-4-5-15;1-32-22-11-20-16(10-17(22)23(26)31)21(6-8-28-20)33-15-4-5-19(18(25)9-15)30-24(34)29-13-14-3-2-7-27-12-14;1-30-20-10-18-14(9-15(20)21(24)29)19(4-6-25-18)31-13-2-3-17(16(23)8-13)26-22(32)27-7-5-12(28)11-27/h2-12H,1H3,(H2,30,34)(H2,32,33,37);7-10,12-15H,3-6,11H2,1-2H3,(H2,28,29,34);6-9,11-15H,2-5,10H2,1H3,(H2,28,29,33);2-12H,13H2,1H3,(H2,26,31)(H2,29,30,34);2-4,6,8-10,12,28H,5,7,11H2,1H3,(H2,24,29)(H,26,32).
What are the key properties of 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 2495.91 g/mol, XLogP of 26.70, 36 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-(2-cyclopropylacetyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-[(3-hydroxypyrrolidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[7-methoxy-6-(4-methoxybutanoyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;4-[3-chloro-4-(pyridin-3-ylmethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 158716022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).