1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone

C18H17NOS2 — CID 856938

IUPAC1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc2ccc(C)c(C)c2nc1SCC(=O)c1cccs1
InChIInChI=1S/C18H17NOS2/c1-11-6-7-14-9-12(2)18(19-17(14)13(11)3)22-10-15(20)16-5-4-8-21-16/h4-9H,10H2,1-3H3
InChIKeyKWRWIMLSPOQHJL-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.20
Rot. Bonds4

About 1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone

1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone (PubChem CID 856938) has the molecular formula C18H17NOS2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone
PubChem CID856938
Molecular FormulaC18H17NOS2
Molecular Weight327.47 g/mol
Exact Mass327.08
IUPAC Name1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc2ccc(C)c(C)c2nc1SCC(=O)c1cccs1
InChIInChI=1S/C18H17NOS2/c1-11-6-7-14-9-12(2)18(19-17(14)13(11)3)22-10-15(20)16-5-4-8-21-16/h4-9H,10H2,1-3H3
InChIKeyKWRWIMLSPOQHJL-UHFFFAOYSA-N
XLogP5.20
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(3-thienyl)prop-2-en-1-one
CID 45258773
(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(3-methyl-2-thienyl)prop-2-en-1-one
CID 45258774
(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(4-methyl-2-thienyl)prop-2-en-1-one
CID 45258871
(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(2,5-dimethyl-3-thienyl)prop-2-en-1-one
CID 45258873
2-((4-Methyl-2-quinolinyl)thio)-1-phenylethanone
CID 264064
2-(6-Phenanthridinylthio)-1-phenylethanone
CID 264067
1-Thiophen-2-yl-2-(3,5,8-trimethyl-quinolin-2-ylsulfanyl)-ethanone
CID 856947
2-[(4-Methyl-2-quinolinyl)thio]-1-(2-thienyl)ethanone
CID 975240
3-(2-Chloro-6-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one
CID 5766229
(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one
CID 57391239
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one
CID 57394651
(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 57394652

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone (CID 856938) is 1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone is Cc1cc2ccc(C)c(C)c2nc1SCC(=O)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone?
The InChIKey is KWRWIMLSPOQHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS2/c1-11-6-7-14-9-12(2)18(19-17(14)13(11)3)22-10-15(20)16-5-4-8-21-16/h4-9H,10H2,1-3H3.
What are the key properties of 1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone?
1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone has a molecular weight of 327.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-2-(3,7,8-trimethylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 856938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).