1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone

C20H17NO4S — CID 1190196

IUPAC1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone
SMILESCOc1ccc2c(C)cc(SCC(=O)c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C20H17NO4S/c1-12-7-20(21-16-9-14(23-2)4-5-15(12)16)26-10-17(22)13-3-6-18-19(8-13)25-11-24-18/h3-9H,10-11H2,1-2H3
InChIKeyOUJGUHKUZWWVSB-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.26
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 1190196) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone
PubChem CID1190196
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone
SMILESCOc1ccc2c(C)cc(SCC(=O)c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C20H17NO4S/c1-12-7-20(21-16-9-14(23-2)4-5-15(12)16)26-10-17(22)13-3-6-18-19(8-13)25-11-24-18/h3-9H,10-11H2,1-2H3
InChIKeyOUJGUHKUZWWVSB-UHFFFAOYSA-N
XLogP4.26
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-Methyl-6-(5-p-tolyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3]dioxolo[4,5-g]quinoline
CID 652308
2-[2-(1,3-Benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 698547
2-[(7-Ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic acid propan-2-yl ester
CID 855567
Ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
CID 859502
(7-Methyl-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid isopropyl ester
CID 859504
Methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate
CID 898935
1-(1,3-Benzodioxol-5-yl)-2-(2-quinolinylthio)ethanone
CID 976767
4,5-Dimethoxy-2-[2-(3-methyl-quinolin-2-ylsulfanyl)-acetylamino]-benzoic acid
CID 1153239
4,5-Dimethoxy-2-[[2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 1176219
1-(1,3-Benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 1228660
2-[2-(3-Ethyl-quinolin-2-ylsulfanyl)-acetylamino]-4,5-dimethoxy-benzoic acid
CID 3207888
2-[[2-(3-Ethyl-6-methoxyquinolin-2-yl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
CID 3208029

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone (CID 1190196) is 1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone is COc1ccc2c(C)cc(SCC(=O)c3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is OUJGUHKUZWWVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-12-7-20(21-16-9-14(23-2)4-5-15(12)16)26-10-17(22)13-3-6-18-19(8-13)25-11-24-18/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 367.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 1190196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).