methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate

C15H14O5S — CID 154981009

IUPACmethyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C15H14O5S/c1-18-15(17)3-2-10(16)14-7-9-6-11-12(8-13(9)21-14)20-5-4-19-11/h6-8H,2-5H2,1H3
InChIKeyORQOHXCEUKAHOQ-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.81
Rot. Bonds4

About methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate

methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate (PubChem CID 154981009) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate
PubChem CID154981009
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Namemethyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C15H14O5S/c1-18-15(17)3-2-10(16)14-7-9-6-11-12(8-13(9)21-14)20-5-4-19-11/h6-8H,2-5H2,1H3
InChIKeyORQOHXCEUKAHOQ-UHFFFAOYSA-N
XLogP2.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
CID 139531661
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134391962
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate
CID 106537736
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate
CID 158109994
methyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136394
methyl 3-[2-(cyclohexanecarbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979142
methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
CID 60861818

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate (CID 154981009) is methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1cc2cc3c(cc2s1)OCCO3.
What is the InChIKey of methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate?
The InChIKey is ORQOHXCEUKAHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-18-15(17)3-2-10(16)14-7-9-6-11-12(8-13(9)21-14)20-5-4-19-11/h6-8H,2-5H2,1H3.
What are the key properties of methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate?
methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate has a molecular weight of 306.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate is sourced from PubChem (CID 154981009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).