N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide

C27H25N3O5S — CID 59791994

IUPACN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)NC(=S)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)c1
InChIInChI=1S/C27H25N3O5S/c1-32-20-6-4-5-17(13-20)14-26(31)30-27(36)29-18-7-9-19(10-8-18)35-23-11-12-28-22-16-25(34-3)24(33-2)15-21(22)23/h4-13,15-16H,14H2,1-3H3,(H2,29,30,31,36)
InChIKeyYAMMYVQCQXISGQ-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.11
Rot. Bonds8

About N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide

N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide (PubChem CID 59791994) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide
PubChem CID59791994
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)NC(=S)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)c1
InChIInChI=1S/C27H25N3O5S/c1-32-20-6-4-5-17(13-20)14-26(31)30-27(36)29-18-7-9-19(10-8-18)35-23-11-12-28-22-16-25(34-3)24(33-2)15-21(22)23/h4-13,15-16H,14H2,1-3H3,(H2,29,30,31,36)
InChIKeyYAMMYVQCQXISGQ-UHFFFAOYSA-N
XLogP5.11
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide
CID 59791998
2-(3,4-dimethoxyphenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 152648895
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
1-(2,5-dimethoxyphenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 22132728
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
CID 58249480
1-(3-chlorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pentane-2,4-dione
CID 58249375
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pyridine-3-carboxamide
CID 22132777
N-(4-chlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]propanamide
CID 142073553

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide (CID 59791994) is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide is COc1cccc(CC(=O)NC(=S)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)c1.
What is the InChIKey of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide?
The InChIKey is YAMMYVQCQXISGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-32-20-6-4-5-17(13-20)14-26(31)30-27(36)29-18-7-9-19(10-8-18)35-23-11-12-28-22-16-25(34-3)24(33-2)15-21(22)23/h4-13,15-16H,14H2,1-3H3,(H2,29,30,31,36).
What are the key properties of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide?
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 503.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 59791994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).