1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone

C18H22N2OS — CID 862916

IUPAC1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(C)c2cc(C)c(SCC(=O)N3CCCC3)nc2c1
InChIInChI=1S/C18H22N2OS/c1-12-8-13(2)15-10-14(3)18(19-16(15)9-12)22-11-17(21)20-6-4-5-7-20/h8-10H,4-7,11H2,1-3H3
InChIKeyPDUWMERDUSTRTE-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.87
Rot. Bonds3

About 1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone

1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone (PubChem CID 862916) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone
PubChem CID862916
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(C)c2cc(C)c(SCC(=O)N3CCCC3)nc2c1
InChIInChI=1S/C18H22N2OS/c1-12-8-13(2)15-10-14(3)18(19-16(15)9-12)22-11-17(21)20-6-4-5-7-20/h8-10H,4-7,11H2,1-3H3
InChIKeyPDUWMERDUSTRTE-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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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone (CID 862916) is 1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone is Cc1cc(C)c2cc(C)c(SCC(=O)N3CCCC3)nc2c1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone?
The InChIKey is PDUWMERDUSTRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-12-8-13(2)15-10-14(3)18(19-16(15)9-12)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-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone?
1-pyrrolidin-1-yl-2-(3,5,7-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-(3,5,7-trimethylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 862916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).