2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C17H17ClN2OS — CID 24900572

IUPAC2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1cccc2c1N(C(=O)CSc1ccc(Cl)cn1)CCC2
InChIInChI=1S/C17H17ClN2OS/c1-12-4-2-5-13-6-3-9-20(17(12)13)16(21)11-22-15-8-7-14(18)10-19-15/h2,4-5,7-8,10H,3,6,9,11H2,1H3
InChIKeyAADFPUIVOUZLOS-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.11
Rot. Bonds3

About 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 24900572) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID24900572
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1cccc2c1N(C(=O)CSc1ccc(Cl)cn1)CCC2
InChIInChI=1S/C17H17ClN2OS/c1-12-4-2-5-13-6-3-9-20(17(12)13)16(21)11-22-15-8-7-14(18)10-19-15/h2,4-5,7-8,10H,3,6,9,11H2,1H3
InChIKeyAADFPUIVOUZLOS-UHFFFAOYSA-N
XLogP4.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 24900572) is 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is Cc1cccc2c1N(C(=O)CSc1ccc(Cl)cn1)CCC2.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is AADFPUIVOUZLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-12-4-2-5-13-6-3-9-20(17(12)13)16(21)11-22-15-8-7-14(18)10-19-15/h2,4-5,7-8,10H,3,6,9,11H2,1H3.
What are the key properties of 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 332.86 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 24900572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).