N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide

C22H19ClFN3O3S — CID 145166819

IUPACN-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)N4CC(C)(F)C4)c(Cl)c3)c2cc1C=O
InChIInChI=1S/C22H19ClFN3O3S/c1-22(24)11-27(12-22)21(31)26-17-4-3-14(8-16(17)23)30-19-5-6-25-18-9-20(29-2)13(10-28)7-15(18)19/h3-10H,11-12H2,1-2H3,(H,26,31)
InChIKeyBOFWJEUMLREFPI-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.24
Rot. Bonds5

About N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide

N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide (PubChem CID 145166819) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide
PubChem CID145166819
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC NameN-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)N4CC(C)(F)C4)c(Cl)c3)c2cc1C=O
InChIInChI=1S/C22H19ClFN3O3S/c1-22(24)11-27(12-22)21(31)26-17-4-3-14(8-16(17)23)30-19-5-6-25-18-9-20(29-2)13(10-28)7-15(18)19/h3-10H,11-12H2,1-2H3,(H,26,31)
InChIKeyBOFWJEUMLREFPI-UHFFFAOYSA-N
XLogP5.24
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide 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

methyl 4-[3-chloro-4-[(3,3-difluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxylate
CID 134333805
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
CID 145166585
ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate
CID 134334002
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789
4-(4-amino-3-chlorophenoxy)-7-methoxyquinoline-6-carbaldehyde;methoxymethane
CID 145166636
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine
CID 145166584
4-[3-chloro-4-[[2-(2,2-difluoroethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde;methanamine
CID 145166619
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
1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 177059919
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide?
The IUPAC name of N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide (CID 145166819) is N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide.
What is the SMILES notation for N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide?
The canonical SMILES for N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide is COc1cc2nccc(Oc3ccc(NC(=S)N4CC(C)(F)C4)c(Cl)c3)c2cc1C=O.
What is the InChIKey of N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide?
The InChIKey is BOFWJEUMLREFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c1-22(24)11-27(12-22)21(31)26-17-4-3-14(8-16(17)23)30-19-5-6-25-18-9-20(29-2)13(10-28)7-15(18)19/h3-10H,11-12H2,1-2H3,(H,26,31).
What are the key properties of N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide?
N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide has a molecular weight of 459.93 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide is sourced from PubChem (CID 145166819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).