4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide

C107H94Cl5F6N19O16S5 — CID 158044439

IUPAC4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3cc(Cl)c(NC(=S)NC4CC4)cc3F)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(CC(=S)N4CCC(F)C4)c(Cl)c3F)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)NO.COc1cc2nccc(Oc3ccc(NC(=S)NC4CCC4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NCC(F)(F)F)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C23H20ClF2N3O3S.C22H21ClN4O3S.C21H18ClFN4O3S.C21H19ClN4O4S.C20H16ClF3N4O3S/c1-31-19-10-16-14(9-15(19)23(27)30)17(4-6-28-16)32-18-3-2-12(21(24)22(18)26)8-20(33)29-7-5-13(25)11-29;1-29-20-11-18-14(10-15(20)21(24)28)19(7-8-25-18)30-13-5-6-17(16(23)9-13)27-22(31)26-12-3-2-4-12;1-29-18-9-15-11(6-12(18)20(24)28)17(4-5-25-15)30-19-7-13(22)16(8-14(19)23)27-21(31)26-10-2-3-10;1-29-19-10-17-13(9-14(19)20(27)26-28)18(6-7-23-17)30-12-4-5-16(15(22)8-12)25-21(31)24-11-2-3-11;1-30-17-8-15-11(7-12(17)18(25)29)16(4-5-26-15)31-10-2-3-14(13(21)6-10)28-19(32)27-9-20(22,23)24/h2-4,6,9-10,13H,5,7-8,11H2,1H3,(H2,27,30);5-12H,2-4H2,1H3,(H2,24,28)(H2,26,27,31);4-10H,2-3H2,1H3,(H2,24,28)(H2,26,27,31);4-11,28H,2-3H2,1H3,(H,26,27)(H2,24,25,31);2-8H,9H2,1H3,(H2,25,29)(H2,27,28,32)
InChIKeyFISVHCVGPDYSPI-UHFFFAOYSA-N
MW2353.63 g/mol
LogP22.74
Rot. Bonds30

About 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 158044439) has the molecular formula C107H94Cl5F6N19O16S5 and a molecular weight of 2353.63 g/mol. Its IUPAC name is 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID158044439
Molecular FormulaC107H94Cl5F6N19O16S5
Molecular Weight2353.63 g/mol
Exact Mass2349.41
IUPAC Name4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3cc(Cl)c(NC(=S)NC4CC4)cc3F)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(CC(=S)N4CCC(F)C4)c(Cl)c3F)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)NO.COc1cc2nccc(Oc3ccc(NC(=S)NC4CCC4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NCC(F)(F)F)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C23H20ClF2N3O3S.C22H21ClN4O3S.C21H18ClFN4O3S.C21H19ClN4O4S.C20H16ClF3N4O3S/c1-31-19-10-16-14(9-15(19)23(27)30)17(4-6-28-16)32-18-3-2-12(21(24)22(18)26)8-20(33)29-7-5-13(25)11-29;1-29-20-11-18-14(10-15(20)21(24)28)19(7-8-25-18)30-13-5-6-17(16(23)9-13)27-22(31)26-12-3-2-4-12;1-29-18-9-15-11(6-12(18)20(24)28)17(4-5-25-15)30-19-7-13(22)16(8-14(19)23)27-21(31)26-10-2-3-10;1-29-19-10-17-13(9-14(19)20(27)26-28)18(6-7-23-17)30-12-4-5-16(15(22)8-12)25-21(31)24-11-2-3-11;1-30-17-8-15-11(7-12(17)18(25)29)16(4-5-26-15)31-10-2-3-14(13(21)6-10)28-19(32)27-9-20(22,23)24/h2-4,6,9-10,13H,5,7-8,11H2,1H3,(H2,27,30);5-12H,2-4H2,1H3,(H2,24,28)(H2,26,27,31);4-10H,2-3H2,1H3,(H2,24,28)(H2,26,27,31);4-11,28H,2-3H2,1H3,(H,26,27)(H2,24,25,31);2-8H,9H2,1H3,(H2,25,29)(H2,27,28,32)
InChIKeyFISVHCVGPDYSPI-UHFFFAOYSA-N
XLogP22.74
TPSA477.92 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002353.63
LogP ≤ 522.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide (CID 158044439) is 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3cc(Cl)c(NC(=S)NC4CC4)cc3F)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(CC(=S)N4CCC(F)C4)c(Cl)c3F)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)NO.COc1cc2nccc(Oc3ccc(NC(=S)NC4CCC4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NCC(F)(F)F)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is FISVHCVGPDYSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3S.C22H21ClN4O3S.C21H18ClFN4O3S.C21H19ClN4O4S.C20H16ClF3N4O3S/c1-31-19-10-16-14(9-15(19)23(27)30)17(4-6-28-16)32-18-3-2-12(21(24)22(18)26)8-20(33)29-7-5-13(25)11-29;1-29-20-11-18-14(10-15(20)21(24)28)19(7-8-25-18)30-13-5-6-17(16(23)9-13)27-22(31)26-12-3-2-4-12;1-29-18-9-15-11(6-12(18)20(24)28)17(4-5-25-15)30-19-7-13(22)16(8-14(19)23)27-21(31)26-10-2-3-10;1-29-19-10-17-13(9-14(19)20(27)26-28)18(6-7-23-17)30-12-4-5-16(15(22)8-12)25-21(31)24-11-2-3-11;1-30-17-8-15-11(7-12(17)18(25)29)16(4-5-26-15)31-10-2-3-14(13(21)6-10)28-19(32)27-9-20(22,23)24/h2-4,6,9-10,13H,5,7-8,11H2,1H3,(H2,27,30);5-12H,2-4H2,1H3,(H2,24,28)(H2,26,27,31);4-10H,2-3H2,1H3,(H2,24,28)(H2,26,27,31);4-11,28H,2-3H2,1H3,(H,26,27)(H2,24,25,31);2-8H,9H2,1H3,(H2,25,29)(H2,27,28,32).
What are the key properties of 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 2353.63 g/mol, XLogP of 22.74, 30 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(cyclobutylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;4-[5-chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(cyclopropylcarbamothioylamino)phenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide;4-[3-chloro-2-fluoro-4-[2-(3-fluoropyrrolidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-(2,2,2-trifluoroethylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 158044439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).