1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone

C18H22N2OS — CID 856908

IUPAC1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc2cc(C)c(SCC(=O)N3CCCC3)nc2cc1C
InChIInChI=1S/C18H22N2OS/c1-12-8-15-9-14(3)18(19-16(15)10-13(12)2)22-11-17(21)20-6-4-5-7-20/h8-10H,4-7,11H2,1-3H3
InChIKeyPRZXYJJJKVJMFG-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.87
Rot. Bonds3

About 1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone

1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone (PubChem CID 856908) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
PubChem CID856908
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc2cc(C)c(SCC(=O)N3CCCC3)nc2cc1C
InChIInChI=1S/C18H22N2OS/c1-12-8-15-9-14(3)18(19-16(15)10-13(12)2)22-11-17(21)20-6-4-5-7-20/h8-10H,4-7,11H2,1-3H3
InChIKeyPRZXYJJJKVJMFG-UHFFFAOYSA-N
XLogP3.87
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-ethyl-6,7-dimethylquinolin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 857528
1-(azepan-1-yl)-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylethanone
CID 1171950
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
CID 1153265
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 3189723
7-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
CID 865691
5-methyl-6-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyridine-3-carbaldehyde
CID 114236240
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 3208237
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374089
1-[(2R)-2-ethylpiperidin-1-yl]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]ethanone
CID 6551514
8-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
CID 865136
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile
CID 3207674

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone (CID 856908) is 1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone is Cc1cc2cc(C)c(SCC(=O)N3CCCC3)nc2cc1C.
What is the InChIKey of 1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone?
The InChIKey is PRZXYJJJKVJMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-12-8-15-9-14(3)18(19-16(15)10-13(12)2)22-11-17(21)20-6-4-5-7-20/h8-10H,4-7,11H2,1-3H3.
What are the key properties of 1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone?
1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone has a molecular weight of 314.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 856908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).