2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide

C26H20F3N3O4S — CID 59791956

IUPAC2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4c(F)cccc4F)cc3F)c2cc1OC
InChIInChI=1S/C26H20F3N3O4S/c1-34-23-11-16-20(13-24(23)35-2)30-9-8-21(16)36-22-7-6-14(10-19(22)29)31-26(37)32-25(33)12-15-17(27)4-3-5-18(15)28/h3-11,13H,12H2,1-2H3,(H2,31,32,33,37)
InChIKeyPBTHFELYJATQPM-UHFFFAOYSA-N
MW527.52 g/mol
LogP5.52
Rot. Bonds7

About 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide

2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide (PubChem CID 59791956) has the molecular formula C26H20F3N3O4S and a molecular weight of 527.52 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
PubChem CID59791956
Molecular FormulaC26H20F3N3O4S
Molecular Weight527.52 g/mol
Exact Mass527.11
IUPAC Name2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4c(F)cccc4F)cc3F)c2cc1OC
InChIInChI=1S/C26H20F3N3O4S/c1-34-23-11-16-20(13-24(23)35-2)30-9-8-21(16)36-22-7-6-14(10-19(22)29)31-26(37)32-25(33)12-15-17(27)4-3-5-18(15)28/h3-11,13H,12H2,1-2H3,(H2,31,32,33,37)
InChIKeyPBTHFELYJATQPM-UHFFFAOYSA-N
XLogP5.52
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide 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

N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide
CID 22935511
N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
CID 59791962
2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
CID 86650714
N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 87203954
N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide
CID 59864352
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-(1-hydroxybutan-2-yl)-7-methoxyquinoline-6-carboxamide
CID 87203899
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59791935
4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide
CID 87203898
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide
CID 59791994
2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide
CID 59791998
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
CID 11443521

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide (CID 59791956) is 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4c(F)cccc4F)cc3F)c2cc1OC.
What is the InChIKey of 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide?
The InChIKey is PBTHFELYJATQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4S/c1-34-23-11-16-20(13-24(23)35-2)30-9-8-21(16)36-22-7-6-14(10-19(22)29)31-26(37)32-25(33)12-15-17(27)4-3-5-18(15)28/h3-11,13H,12H2,1-2H3,(H2,31,32,33,37).
What are the key properties of 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide?
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide has a molecular weight of 527.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide is sourced from PubChem (CID 59791956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).