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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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).