2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile

C19H16N4OS — CID 25100915

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile
SMILESN#Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc21
InChIInChI=1S/C19H16N4OS/c20-13-23-17-10-4-2-8-15(17)21-19(23)25-12-18(24)22-11-5-7-14-6-1-3-9-16(14)22/h1-4,6,8-10H,5,7,11-12H2
InChIKeyLQOHXFZZTQMNII-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.44
Rot. Bonds3

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile (PubChem CID 25100915) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile
PubChem CID25100915
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile
SMILESN#Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc21
InChIInChI=1S/C19H16N4OS/c20-13-23-17-10-4-2-8-15(17)21-19(23)25-12-18(24)22-11-5-7-14-6-1-3-9-16(14)22/h1-4,6,8-10H,5,7,11-12H2
InChIKeyLQOHXFZZTQMNII-UHFFFAOYSA-N
XLogP3.44
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4E,5E)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-ethylidene-4-prop-2-enylideneimidazole-1-carbonitrile
CID 143329595
1-(2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
CID 7855887
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 715290
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 27138971
1-(3,4-dihydro-2H-quinolin-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
CID 43816417
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 855484
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 39757185
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone
CID 36794907
2-(2-cyclopropylbenzimidazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16996738
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 649447

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile (CID 25100915) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile is N#Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile?
The InChIKey is LQOHXFZZTQMNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c20-13-23-17-10-4-2-8-15(17)21-19(23)25-12-18(24)22-11-5-7-14-6-1-3-9-16(14)22/h1-4,6,8-10H,5,7,11-12H2.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile has a molecular weight of 348.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-1-carbonitrile is sourced from PubChem (CID 25100915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).