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

C26H23N3O4S — CID 11554659

IUPACN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)c2cc1OC
InChIInChI=1S/C26H23N3O4S/c1-16-6-4-5-7-19(16)25(30)29-26(34)28-17-8-10-18(11-9-17)33-22-12-13-27-21-15-24(32-3)23(31-2)14-20(21)22/h4-15H,1-3H3,(H2,28,29,30,34)
InChIKeyZXGIBSBJQLLUEE-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.48
Rot. Bonds6

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

N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 11554659) 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-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide
PubChem CID11554659
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)c2cc1OC
InChIInChI=1S/C26H23N3O4S/c1-16-6-4-5-7-19(16)25(30)29-26(34)28-17-8-10-18(11-9-17)33-22-12-13-27-21-15-24(32-3)23(31-2)14-20(21)22/h4-15H,1-3H3,(H2,28,29,30,34)
InChIKeyZXGIBSBJQLLUEE-UHFFFAOYSA-N
XLogP5.48
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide (CID 11554659) is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)c2cc1OC.
What is the InChIKey of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is ZXGIBSBJQLLUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-16-6-4-5-7-19(16)25(30)29-26(34)28-17-8-10-18(11-9-17)33-22-12-13-27-21-15-24(32-3)23(31-2)14-20(21)22/h4-15H,1-3H3,(H2,28,29,30,34).
What are the key properties of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide?
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 473.55 g/mol, XLogP of 5.48, 6 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-methylbenzamide is sourced from PubChem (CID 11554659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).