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

C26H22ClN3O4S — CID 59791998

IUPAC2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4cccc(Cl)c4)cc3)c2cc1OC
InChIInChI=1S/C26H22ClN3O4S/c1-32-23-14-20-21(15-24(23)33-2)28-11-10-22(20)34-19-8-6-18(7-9-19)29-26(35)30-25(31)13-16-4-3-5-17(27)12-16/h3-12,14-15H,13H2,1-2H3,(H2,29,30,31,35)
InChIKeyWNIGZORDBJUUJT-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.75
Rot. Bonds7

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

2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide (PubChem CID 59791998) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide
PubChem CID59791998
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC Name2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4cccc(Cl)c4)cc3)c2cc1OC
InChIInChI=1S/C26H22ClN3O4S/c1-32-23-14-20-21(15-24(23)33-2)28-11-10-22(20)34-19-8-6-18(7-9-19)29-26(35)30-25(31)13-16-4-3-5-17(27)12-16/h3-12,14-15H,13H2,1-2H3,(H2,29,30,31,35)
InChIKeyWNIGZORDBJUUJT-UHFFFAOYSA-N
XLogP5.75
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide
CID 59791994
1-(3-chlorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pentane-2,4-dione
CID 58249375
2-(3,4-dimethoxyphenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 152648895
N-(4-chlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]propanamide
CID 142073553
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457
[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-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
CID 58249480
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499
methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate
CID 58249424
N-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-2-[3-(fluoromethyl)phenyl]acetamide
CID 143025933

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide (CID 59791998) is 2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4cccc(Cl)c4)cc3)c2cc1OC.
What is the InChIKey of 2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide?
The InChIKey is WNIGZORDBJUUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-32-23-14-20-21(15-24(23)33-2)28-11-10-22(20)34-19-8-6-18(7-9-19)29-26(35)30-25(31)13-16-4-3-5-17(27)12-16/h3-12,14-15H,13H2,1-2H3,(H2,29,30,31,35).
What are the key properties of 2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide?
2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide has a molecular weight of 508.00 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 59791998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).