N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide

C25H22N4O4S — CID 11648548

IUPACN-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)nc3)c2cc1OC
InChIInChI=1S/C25H22N4O4S/c1-31-21-13-18-19(14-22(21)32-2)26-11-10-20(18)33-17-8-9-23(27-15-17)28-25(34)29-24(30)12-16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3,(H2,27,28,29,30,34)
InChIKeyVNBTUVIGSBDLHI-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.49
Rot. Bonds7

About N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide

N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide (PubChem CID 11648548) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide
PubChem CID11648548
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC NameN-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)nc3)c2cc1OC
InChIInChI=1S/C25H22N4O4S/c1-31-21-13-18-19(14-22(21)32-2)26-11-10-20(18)33-17-8-9-23(27-15-17)28-25(34)29-24(30)12-16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3,(H2,27,28,29,30,34)
InChIKeyVNBTUVIGSBDLHI-UHFFFAOYSA-N
XLogP4.49
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1-(2-phenylacetyl)thiourea
CID 9870238
Ono-7475
CID 90645873
Ki-11502
CID 11554659
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
N-({4-[(6,7-Dimethoxyquinolin-4-Yl)oxy]phenyl}carbamothioyl)-2-Phenylacetamide
CID 11525727
2-Benzyl-5-(3-Fluoro-4-{[6-Methoxy-7-(3-Morpholin-4-Ylpropoxy)quinolin-4-Yl]oxy}phenyl)-3-Methylpyrimidin-4(3h)-One
CID 11650194
2-Benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3,4-dihydropyrimidin-4-one
CID 11857874
5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
CID 11857949
5-(4-(6,7-dimethoxyquinolin-4-yloxy)-3-fluorophenyl)-2-(3-fluorophenylamino)-3-methyl-3H-pyrimidin-4-one
CID 11858025
5-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methyl-2-(phenylamino)-3,4-dihydropyrimidin-4-one
CID 11858027
5-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(2-fluorophenyl)amino]-3-methyl-3,4-dihydropyrimidin-4-one
CID 11858028
5-[3-Fluoro-4-[[6-methoxy-7-(3-morpholinopropoxy)quinolin-4-yl]oxy]phenyl]-2-(4-fluorophenylamino)-3-methylpyrimidin-4(3H)-one
CID 11858109

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide (CID 11648548) is N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)nc3)c2cc1OC.
What is the InChIKey of N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is VNBTUVIGSBDLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-31-21-13-18-19(14-22(21)32-2)26-11-10-20(18)33-17-8-9-23(27-15-17)28-25(34)29-24(30)12-16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3,(H2,27,28,29,30,34).
What are the key properties of N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide?
N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 474.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 11648548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).