2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone

C19H15NO3S — CID 856929

IUPAC2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone
SMILESCc1cc2cc3c(cc2nc1SCC(=O)c1ccccc1)OCO3
InChIInChI=1S/C19H15NO3S/c1-12-7-14-8-17-18(23-11-22-17)9-15(14)20-19(12)24-10-16(21)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyCADQLJWGJRCQTN-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.25
Rot. Bonds4

About 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone

2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone (PubChem CID 856929) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone
PubChem CID856929
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone
SMILESCc1cc2cc3c(cc2nc1SCC(=O)c1ccccc1)OCO3
InChIInChI=1S/C19H15NO3S/c1-12-7-14-8-17-18(23-11-22-17)9-15(14)20-19(12)24-10-16(21)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyCADQLJWGJRCQTN-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone (CID 856929) is 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone is Cc1cc2cc3c(cc2nc1SCC(=O)c1ccccc1)OCO3.
What is the InChIKey of 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone?
The InChIKey is CADQLJWGJRCQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-12-7-14-8-17-18(23-11-22-17)9-15(14)20-19(12)24-10-16(21)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone?
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone 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 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 856929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).