N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane

C29H34N2OS — CID 143429008

IUPACN-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane
SMILESCC.CC.CSCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1ccccc1
InChIInChI=1S/C25H22N2OS.2C2H6/c1-29-17-21-23(25(28)26-16-18-10-4-2-5-11-18)20-14-8-9-15-22(20)27-24(21)19-12-6-3-7-13-19;2*1-2/h2-15H,16-17H2,1H3,(H,26,28);2*1-2H3
InChIKeyGVOMOGZYIBVNRL-UHFFFAOYSA-N
MW458.67 g/mol
LogP7.75
Rot. Bonds6

About N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane

N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane (PubChem CID 143429008) has the molecular formula C29H34N2OS and a molecular weight of 458.67 g/mol. Its IUPAC name is N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane.

Molecular Properties

Compound NameN-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane
PubChem CID143429008
Molecular FormulaC29H34N2OS
Molecular Weight458.67 g/mol
Exact Mass458.24
IUPAC NameN-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane
SMILESCC.CC.CSCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1ccccc1
InChIInChI=1S/C25H22N2OS.2C2H6/c1-29-17-21-23(25(28)26-16-18-10-4-2-5-11-18)20-14-8-9-15-22(20)27-24(21)19-12-6-3-7-13-19;2*1-2/h2-15H,16-17H2,1H3,(H,26,28);2*1-2H3
InChIKeyGVOMOGZYIBVNRL-UHFFFAOYSA-N
XLogP7.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-(3-methyl-2-phenylquinolin-4-yl)acetamide
CID 139934118
3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide
CID 154178448
3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide
CID 69292079
N-benzyl-5,6-dihydrobenzo[c]acridine-7-carboxamide
CID 1124668
3-ethyl-2-phenyl-N-(4-phenylbutan-2-yl)quinoline-4-carboxamide
CID 4282482
N-benzyl-4-(methylsulfanylmethyl)benzamide
CID 2542193
N-benzyl-4-methylquinoline-2-carboxamide
CID 164678694
2-phenylquinoline-3,4-dicarboxylic acid
CID 71341092
ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]acetate
CID 4525423
N-[(4-fluorophenyl)methyl]-2,4-dimethylquinoline-3-carboxamide
CID 9046354
N-(furan-2-ylmethyl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4195207
2-(4-methoxyphenyl)-3-methyl-N-(2-phenylethyl)quinoline-4-carboxamide
CID 5197457

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane?
The IUPAC name of N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane (CID 143429008) is N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane.
What is the SMILES notation for N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane?
The canonical SMILES for N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane is CC.CC.CSCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane?
The InChIKey is GVOMOGZYIBVNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2OS.2C2H6/c1-29-17-21-23(25(28)26-16-18-10-4-2-5-11-18)20-14-8-9-15-22(20)27-24(21)19-12-6-3-7-13-19;2*1-2/h2-15H,16-17H2,1H3,(H,26,28);2*1-2H3.
What are the key properties of N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane?
N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane has a molecular weight of 458.67 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane is sourced from PubChem (CID 143429008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).