2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone

C17H15NOS2 — CID 2224676

IUPAC2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone
SMILESCc1cc(SCC(=O)c2cccs2)nc2c(C)cccc12
InChIInChI=1S/C17H15NOS2/c1-11-5-3-6-13-12(2)9-16(18-17(11)13)21-10-14(19)15-7-4-8-20-15/h3-9H,10H2,1-2H3
InChIKeyPTQYLMUPEZKHJL-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.89
Rot. Bonds4

About 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone

2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone (PubChem CID 2224676) has the molecular formula C17H15NOS2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone
PubChem CID2224676
Molecular FormulaC17H15NOS2
Molecular Weight313.45 g/mol
Exact Mass313.06
IUPAC Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone
SMILESCc1cc(SCC(=O)c2cccs2)nc2c(C)cccc12
InChIInChI=1S/C17H15NOS2/c1-11-5-3-6-13-12(2)9-16(18-17(11)13)21-10-14(19)15-7-4-8-20-15/h3-9H,10H2,1-2H3
InChIKeyPTQYLMUPEZKHJL-UHFFFAOYSA-N
XLogP4.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone?
The IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone (CID 2224676) is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone is Cc1cc(SCC(=O)c2cccs2)nc2c(C)cccc12.
What is the InChIKey of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone?
The InChIKey is PTQYLMUPEZKHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS2/c1-11-5-3-6-13-12(2)9-16(18-17(11)13)21-10-14(19)15-7-4-8-20-15/h3-9H,10H2,1-2H3.
What are the key properties of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone?
2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone has a molecular weight of 313.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-thiophen-2-ylethanone is sourced from PubChem (CID 2224676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).