2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile

C18H17N3OS — CID 24900706

IUPAC2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCc1cccc2c1N(C(=O)CSc1ncccc1C#N)CCC2
InChIInChI=1S/C18H17N3OS/c1-13-5-2-6-14-8-4-10-21(17(13)14)16(22)12-23-18-15(11-19)7-3-9-20-18/h2-3,5-7,9H,4,8,10,12H2,1H3
InChIKeyMBJJDANYAMRJKC-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.33
Rot. Bonds3

About 2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile

2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile (PubChem CID 24900706) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
PubChem CID24900706
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCc1cccc2c1N(C(=O)CSc1ncccc1C#N)CCC2
InChIInChI=1S/C18H17N3OS/c1-13-5-2-6-14-8-4-10-21(17(13)14)16(22)12-23-18-15(11-19)7-3-9-20-18/h2-3,5-7,9H,4,8,10,12H2,1H3
InChIKeyMBJJDANYAMRJKC-UHFFFAOYSA-N
XLogP3.33
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile (CID 24900706) is 2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile is Cc1cccc2c1N(C(=O)CSc1ncccc1C#N)CCC2.
What is the InChIKey of 2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is MBJJDANYAMRJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-13-5-2-6-14-8-4-10-21(17(13)14)16(22)12-23-18-15(11-19)7-3-9-20-18/h2-3,5-7,9H,4,8,10,12H2,1H3.
What are the key properties of 2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 323.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 24900706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).