N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide

C24H21FN2O2S — CID 22777398

IUPACN-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(SCC(=O)N2CCCc3ccccc32)cc1)c1ccccc1F
InChIInChI=1S/C24H21FN2O2S/c25-21-9-3-2-8-20(21)24(29)26-18-11-13-19(14-12-18)30-16-23(28)27-15-5-7-17-6-1-4-10-22(17)27/h1-4,6,8-14H,5,7,15-16H2,(H,26,29)
InChIKeyPPTDOQYCDZELKS-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.15
Rot. Bonds5

About N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide

N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 22777398) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID22777398
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC NameN-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(SCC(=O)N2CCCc3ccccc32)cc1)c1ccccc1F
InChIInChI=1S/C24H21FN2O2S/c25-21-9-3-2-8-20(21)24(29)26-18-11-13-19(14-12-18)30-16-23(28)27-15-5-7-17-6-1-4-10-22(17)27/h1-4,6,8-14H,5,7,15-16H2,(H,26,29)
InChIKeyPPTDOQYCDZELKS-UHFFFAOYSA-N
XLogP5.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22784791
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
(E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784782
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22782112
N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 19631179
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[4-(dimethylamino)phenyl]benzamide
CID 78776545
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 738382
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
N-[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 113016676
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobenzamide
CID 27557625
(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 19059406

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide (CID 22777398) is N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide is O=C(Nc1ccc(SCC(=O)N2CCCc3ccccc32)cc1)c1ccccc1F.
What is the InChIKey of N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is PPTDOQYCDZELKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c25-21-9-3-2-8-20(21)24(29)26-18-11-13-19(14-12-18)30-16-23(28)27-15-5-7-17-6-1-4-10-22(17)27/h1-4,6,8-14H,5,7,15-16H2,(H,26,29).
What are the key properties of N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 420.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 22777398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).