N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide

C24H21ClN2O2S — CID 1457697

IUPACN-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CN(Cc2cc3cccc(C)c3nc2Cl)C(=O)c2cccs2)cc1
InChIInChI=1S/C24H21ClN2O2S/c1-16-5-3-6-18-13-19(23(25)26-22(16)18)15-27(24(28)21-7-4-12-30-21)14-17-8-10-20(29-2)11-9-17/h3-13H,14-15H2,1-2H3
InChIKeyJGSXSEIQWOPEQZ-UHFFFAOYSA-N
MW436.96 g/mol
LogP6.11
Rot. Bonds6

About N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide

N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 1457697) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID1457697
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC NameN-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CN(Cc2cc3cccc(C)c3nc2Cl)C(=O)c2cccs2)cc1
InChIInChI=1S/C24H21ClN2O2S/c1-16-5-3-6-18-13-19(23(25)26-22(16)18)15-27(24(28)21-7-4-12-30-21)14-17-8-10-20(29-2)11-9-17/h3-13H,14-15H2,1-2H3
InChIKeyJGSXSEIQWOPEQZ-UHFFFAOYSA-N
XLogP6.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 43813615
N-benzyl-N-[(2-chloro-8-methylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 1457686
N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 45169792
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbenzamide
CID 3229697
ethyl 4-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091567
N-(4-methoxyphenyl)-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiophene-2-carboxamide
CID 3296261
ethyl 5-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931601
N-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-2-methoxy-N-(thiophen-2-ylmethyl)acetamide
CID 1459867
methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate
CID 170883499
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1459808
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 3216993
2-chloro-N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 3229764

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 1457697) is N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1ccc(CN(Cc2cc3cccc(C)c3nc2Cl)C(=O)c2cccs2)cc1.
What is the InChIKey of N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is JGSXSEIQWOPEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-16-5-3-6-18-13-19(23(25)26-22(16)18)15-27(24(28)21-7-4-12-30-21)14-17-8-10-20(29-2)11-9-17/h3-13H,14-15H2,1-2H3.
What are the key properties of N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide?
N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 436.96 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 1457697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).