N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide

C18H17Cl2FN2OS — CID 156663781

IUPACN-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide
SMILESCSC1CCC(F)(C(=O)NCc2ccc(Cl)cc2Cl)c2cccnc21
InChIInChI=1S/C18H17Cl2FN2OS/c1-25-15-6-7-18(21,13-3-2-8-22-16(13)15)17(24)23-10-11-4-5-12(19)9-14(11)20/h2-5,8-9,15H,6-7,10H2,1H3,(H,23,24)
InChIKeyDEPPTDRYFCYUTK-UHFFFAOYSA-N
MW399.32 g/mol
LogP5.07
Rot. Bonds4

About N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide

N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide (PubChem CID 156663781) has the molecular formula C18H17Cl2FN2OS and a molecular weight of 399.32 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide
PubChem CID156663781
Molecular FormulaC18H17Cl2FN2OS
Molecular Weight399.32 g/mol
Exact Mass398.04
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide
SMILESCSC1CCC(F)(C(=O)NCc2ccc(Cl)cc2Cl)c2cccnc21
InChIInChI=1S/C18H17Cl2FN2OS/c1-25-15-6-7-18(21,13-3-2-8-22-16(13)15)17(24)23-10-11-4-5-12(19)9-14(11)20/h2-5,8-9,15H,6-7,10H2,1H3,(H,23,24)
InChIKeyDEPPTDRYFCYUTK-UHFFFAOYSA-N
XLogP5.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide (CID 156663781) is N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide is CSC1CCC(F)(C(=O)NCc2ccc(Cl)cc2Cl)c2cccnc21.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide?
The InChIKey is DEPPTDRYFCYUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2OS/c1-25-15-6-7-18(21,13-3-2-8-22-16(13)15)17(24)23-10-11-4-5-12(19)9-14(11)20/h2-5,8-9,15H,6-7,10H2,1H3,(H,23,24).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide has a molecular weight of 399.32 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-5-fluoro-8-methylsulfanyl-7,8-dihydro-6H-quinoline-5-carboxamide is sourced from PubChem (CID 156663781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).