ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

C21H19NO4S — CID 4127297

IUPACethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2nc1CSc1ccc(C)cc1)OCO3
InChIInChI=1S/C21H19NO4S/c1-3-24-21(23)16-8-14-9-19-20(26-12-25-19)10-17(14)22-18(16)11-27-15-6-4-13(2)5-7-15/h4-10H,3,11-12H2,1-2H3
InChIKeyHYHGGFFICAODKE-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.74
Rot. Bonds5

About ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (PubChem CID 4127297) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
PubChem CID4127297
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Nameethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cc2cc3c(cc2nc1CSc1ccc(C)cc1)OCO3
InChIInChI=1S/C21H19NO4S/c1-3-24-21(23)16-8-14-9-19-20(26-12-25-19)10-17(14)22-18(16)11-27-15-6-4-13(2)5-7-15/h4-10H,3,11-12H2,1-2H3
InChIKeyHYHGGFFICAODKE-UHFFFAOYSA-N
XLogP4.74
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate with MolForge

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Related Compounds

9-(4-fluorophenyl)[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(6H)-one
CID 5260607
9-(3,4,5-trimethoxyphenyl)[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(6H)-one
CID 231119
7-(thiophen-2-yl)-2H,3H-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 3162461
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid ethyl ester
CID 649622
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid cyclohexyl ester
CID 650077
7-Methyl-6-(5-p-tolyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3]dioxolo[4,5-g]quinoline
CID 652308
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
Sdccgsbi-0660409.P001
CID 1190196

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The IUPAC name of ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (CID 4127297) is ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The canonical SMILES for ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is CCOC(=O)c1cc2cc3c(cc2nc1CSc1ccc(C)cc1)OCO3.
What is the InChIKey of ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The InChIKey is HYHGGFFICAODKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-3-24-21(23)16-8-14-9-19-20(26-12-25-19)10-17(14)22-18(16)11-27-15-6-4-13(2)5-7-15/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-methylphenyl)sulfanylmethyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is sourced from PubChem (CID 4127297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).