2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide

C20H19ClFN3OS — CID 9348445

IUPAC2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCSc1ccc2cc(CN(C)CC(=O)Nc3cccc(F)c3)c(Cl)nc2c1
InChIInChI=1S/C20H19ClFN3OS/c1-25(12-19(26)23-16-5-3-4-15(22)9-16)11-14-8-13-6-7-17(27-2)10-18(13)24-20(14)21/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyYYFFHOLGKGSXCA-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.82
Rot. Bonds6

About 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide

2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide (PubChem CID 9348445) has the molecular formula C20H19ClFN3OS and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide
PubChem CID9348445
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Name2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCSc1ccc2cc(CN(C)CC(=O)Nc3cccc(F)c3)c(Cl)nc2c1
InChIInChI=1S/C20H19ClFN3OS/c1-25(12-19(26)23-16-5-3-4-15(22)9-16)11-14-8-13-6-7-17(27-2)10-18(13)24-20(14)21/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyYYFFHOLGKGSXCA-UHFFFAOYSA-N
XLogP4.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methyl-methylamino]-N-(3-methylsulfanylphenyl)acetamide
CID 18078744
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
N-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 2714145
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8710110
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-N-(3-methylsulfanylphenyl)acetamide
CID 9198233
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 8676287
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9347442
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 2658580
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9049384
2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 120750559

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide (CID 9348445) is 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide is CSc1ccc2cc(CN(C)CC(=O)Nc3cccc(F)c3)c(Cl)nc2c1.
What is the InChIKey of 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide?
The InChIKey is YYFFHOLGKGSXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3OS/c1-25(12-19(26)23-16-5-3-4-15(22)9-16)11-14-8-13-6-7-17(27-2)10-18(13)24-20(14)21/h3-10H,11-12H2,1-2H3,(H,23,26).
What are the key properties of 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide?
2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide has a molecular weight of 403.91 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9348445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).