4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide

C24H22ClN5O3S — CID 145166612

IUPAC4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESC=C/N=C(\C=C)CNC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)cc1Cl
InChIInChI=1S/C24H22ClN5O3S/c1-4-14(27-5-2)13-29-24(34)30-19-7-6-15(10-18(19)25)33-21-8-9-28-20-12-22(32-3)17(23(26)31)11-16(20)21/h4-12H,1-2,13H2,3H3,(H2,26,31)(H2,29,30,34)/b27-14+
InChIKeyXBGMXPUTWXCYFP-MZJWZYIUSA-N
MW495.99 g/mol
LogP4.84
Rot. Bonds9

About 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 145166612) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID145166612
Molecular FormulaC24H22ClN5O3S
Molecular Weight495.99 g/mol
Exact Mass495.11
IUPAC Name4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESC=C/N=C(\C=C)CNC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)cc1Cl
InChIInChI=1S/C24H22ClN5O3S/c1-4-14(27-5-2)13-29-24(34)30-19-7-6-15(10-18(19)25)33-21-8-9-28-20-12-22(32-3)17(23(26)31)11-16(20)21/h4-12H,1-2,13H2,3H3,(H2,26,31)(H2,29,30,34)/b27-14+
InChIKeyXBGMXPUTWXCYFP-MZJWZYIUSA-N
XLogP4.84
TPSA110.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
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-[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-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 138569506
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide (CID 145166612) is 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide is C=C/N=C(\C=C)CNC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is XBGMXPUTWXCYFP-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c1-4-14(27-5-2)13-29-24(34)30-19-7-6-15(10-18(19)25)33-21-8-9-28-20-12-22(32-3)17(23(26)31)11-16(20)21/h4-12H,1-2,13H2,3H3,(H2,26,31)(H2,29,30,34)/b27-14+.
What are the key properties of 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 145166612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).