4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

C24H23ClN6O3S — CID 134334049

IUPAC4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)Nc4cnn(C(C)C)c4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C24H23ClN6O3S/c1-13(2)31-12-14(11-28-31)29-24(35)30-19-5-4-15(8-18(19)25)34-21-6-7-27-20-10-22(33-3)17(23(26)32)9-16(20)21/h4-13H,1-3H3,(H2,26,32)(H2,29,30,35)
InChIKeyVGMDDPJDBJACGA-UHFFFAOYSA-N
MW511.01 g/mol
LogP5.37
Rot. Bonds7

About 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134334049) has the molecular formula C24H23ClN6O3S and a molecular weight of 511.01 g/mol. Its IUPAC name is 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134334049
Molecular FormulaC24H23ClN6O3S
Molecular Weight511.01 g/mol
Exact Mass510.12
IUPAC Name4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)Nc4cnn(C(C)C)c4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C24H23ClN6O3S/c1-13(2)31-12-14(11-28-31)29-24(35)30-19-5-4-15(8-18(19)25)34-21-6-7-27-20-10-22(33-3)17(23(26)32)9-16(20)21/h4-13H,1-3H3,(H2,26,32)(H2,29,30,35)
InChIKeyVGMDDPJDBJACGA-UHFFFAOYSA-N
XLogP5.37
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.01
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

Lenvatinib
CID 9823820
Lenvatinib Mesylate
CID 11237762
1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N-cyclopropylcyclopropane-1,1-dicarboxamide
CID 134334010
4-[3-Chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333772
4-(3-Chloro-4-(((cyclopropylamino)carbonyl)amino)phenoxy)-7-hydroxy-6-quinolinecarboxamide
CID 135566046
CID 118753290
CID 118753290
4-[4-[[4-(1-Adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 171342126
4-(4-Amino-3-chlorophenoxy)-7-methoxy-6-quinolinecarboxamide
CID 22936472
4-[3-chloro-4-(cyclopropylcarbamoylamino)-2,6-difluorophenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
CID 169630400
4-[3-chloro-4-(cyclopropylcarbamoylamino)-2,6-difluorophenoxy]-N-(2,2-difluoroethyl)-7-methoxyquinoline-6-carboxamide
CID 169630784
4-[3-chloro-4-(cyclopropylcarbamoylamino)-2,6-difluorophenoxy]-7-methoxy-N-(2,2,2-trifluoroethyl)quinoline-6-carboxamide
CID 169630786
4-[3-chloro-4-(cyclopropylcarbamoylamino)-2,6-difluorophenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
CID 169630799

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134334049) is 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=S)Nc4cnn(C(C)C)c4)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is VGMDDPJDBJACGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3S/c1-13(2)31-12-14(11-28-31)29-24(35)30-19-5-4-15(8-18(19)25)34-21-6-7-27-20-10-22(33-3)17(23(26)32)9-16(20)21/h4-13H,1-3H3,(H2,26,32)(H2,29,30,35).
What are the key properties of 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 511.01 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(1-propan-2-ylpyrazol-4-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134334049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).