N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide

C26H23N3O4S — CID 11525727

IUPACN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C26H23N3O4S/c1-31-23-15-20-21(16-24(23)32-2)27-13-12-22(20)33-19-10-8-18(9-11-19)28-26(34)29-25(30)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H2,28,29,30,34)
InChIKeyBRXZUOJFGVQTAB-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.10
Rot. Bonds7

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

N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 11525727) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID11525727
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C26H23N3O4S/c1-31-23-15-20-21(16-24(23)32-2)27-13-12-22(20)33-19-10-8-18(9-11-19)28-26(34)29-25(30)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H2,28,29,30,34)
InChIKeyBRXZUOJFGVQTAB-UHFFFAOYSA-N
XLogP5.10
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 11525727) is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC.
What is the InChIKey of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is BRXZUOJFGVQTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-31-23-15-20-21(16-24(23)32-2)27-13-12-22(20)33-19-10-8-18(9-11-19)28-26(34)29-25(30)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H2,28,29,30,34).
What are the key properties of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 473.55 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 11525727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).