1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone

C19H15NO3S — CID 1228660

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C19H15NO3S/c1-12-8-19(20-15-5-3-2-4-14(12)15)24-10-16(21)13-6-7-17-18(9-13)23-11-22-17/h2-9H,10-11H2,1H3
InChIKeyWLQLQOARHVMJPU-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.25
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 1228660) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
PubChem CID1228660
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C19H15NO3S/c1-12-8-19(20-15-5-3-2-4-14(12)15)24-10-16(21)13-6-7-17-18(9-13)23-11-22-17/h2-9H,10-11H2,1H3
InChIKeyWLQLQOARHVMJPU-UHFFFAOYSA-N
XLogP4.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone (CID 1228660) is 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone is Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is WLQLQOARHVMJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-12-8-19(20-15-5-3-2-4-14(12)15)24-10-16(21)13-6-7-17-18(9-13)23-11-22-17/h2-9H,10-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 337.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 1228660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).