N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

C23H20ClN3OS — CID 43813615

IUPACN-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCc1cc2cc(CN(Cc3cccnc3)C(=O)c3cccs3)c(Cl)nc2cc1C
InChIInChI=1S/C23H20ClN3OS/c1-15-9-18-11-19(22(24)26-20(18)10-16(15)2)14-27(13-17-5-3-7-25-12-17)23(28)21-6-4-8-29-21/h3-12H,13-14H2,1-2H3
InChIKeyAKZKOCASANSXPW-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.80
Rot. Bonds5

About N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 43813615) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID43813615
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC NameN-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCc1cc2cc(CN(Cc3cccnc3)C(=O)c3cccs3)c(Cl)nc2cc1C
InChIInChI=1S/C23H20ClN3OS/c1-15-9-18-11-19(22(24)26-20(18)10-16(15)2)14-27(13-17-5-3-7-25-12-17)23(28)21-6-4-8-29-21/h3-12H,13-14H2,1-2H3
InChIKeyAKZKOCASANSXPW-UHFFFAOYSA-N
XLogP5.80
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.80
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)cyclopropanecarboxamide
CID 3216942
1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 1459942
N-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43813584
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 3216993
N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 1457697
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 41319443
N-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 43813583
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
CID 43813641
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 1383900
3-methyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 86977437
N-methyl-N-[[2-(pyridin-3-ylmethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 75385509
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 3216949

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 43813615) is N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is Cc1cc2cc(CN(Cc3cccnc3)C(=O)c3cccs3)c(Cl)nc2cc1C.
What is the InChIKey of N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is AKZKOCASANSXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-15-9-18-11-19(22(24)26-20(18)10-16(15)2)14-27(13-17-5-3-7-25-12-17)23(28)21-6-4-8-29-21/h3-12H,13-14H2,1-2H3.
What are the key properties of N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 421.95 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 43813615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).