N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide

C24H19IN4O4S — CID 58738973

IUPACN-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=S)NC(=O)c4ccccc4I)cc3)c2cc1OC
InChIInChI=1S/C24H19IN4O4S/c1-31-20-11-17-19(12-21(20)32-2)26-13-27-23(17)33-15-9-7-14(8-10-15)28-24(34)29-22(30)16-5-3-4-6-18(16)25/h3-13H,1-2H3,(H2,28,29,30,34)
InChIKeyPFJAPVJAESEKHV-UHFFFAOYSA-N
MW586.41 g/mol
LogP5.17
Rot. Bonds6

About N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide

N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide (PubChem CID 58738973) has the molecular formula C24H19IN4O4S and a molecular weight of 586.41 g/mol. Its IUPAC name is N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide
PubChem CID58738973
Molecular FormulaC24H19IN4O4S
Molecular Weight586.41 g/mol
Exact Mass586.02
IUPAC NameN-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=S)NC(=O)c4ccccc4I)cc3)c2cc1OC
InChIInChI=1S/C24H19IN4O4S/c1-31-20-11-17-19(12-21(20)32-2)26-13-27-23(17)33-15-9-7-14(8-10-15)28-24(34)29-22(30)16-5-3-4-6-18(16)25/h3-13H,1-2H3,(H2,28,29,30,34)
InChIKeyPFJAPVJAESEKHV-UHFFFAOYSA-N
XLogP5.17
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.41
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-methoxyphenyl)urea
CID 22667241
ethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
CID 54582388
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155671308
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 22637143
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 172817866
N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide
CID 142073455
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
1-N-[4-(6-carbamoyl-7-methoxyquinazolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155755700
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(3-methoxyphenyl)acetamide
CID 57396557
[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl] sulfamate
CID 154966615
N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 1016818

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide (CID 58738973) is N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide is COc1cc2ncnc(Oc3ccc(NC(=S)NC(=O)c4ccccc4I)cc3)c2cc1OC.
What is the InChIKey of N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide?
The InChIKey is PFJAPVJAESEKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19IN4O4S/c1-31-20-11-17-19(12-21(20)32-2)26-13-27-23(17)33-15-9-7-14(8-10-15)28-24(34)29-22(30)16-5-3-4-6-18(16)25/h3-13H,1-2H3,(H2,28,29,30,34).
What are the key properties of N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide?
N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide has a molecular weight of 586.41 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 58738973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).