ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate

C17H18O4S — CID 134391939

IUPACethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESC=Cc1cc2sc(C(=O)CCC(=O)OCC)cc2cc1OC
InChIInChI=1S/C17H18O4S/c1-4-11-9-15-12(8-14(11)20-3)10-16(22-15)13(18)6-7-17(19)21-5-2/h4,8-10H,1,5-7H2,2-3H3
InChIKeyWWQXMSJSMBWMNO-UHFFFAOYSA-N
MW318.39 g/mol
LogP4.08
Rot. Bonds7

About ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate

ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate (PubChem CID 134391939) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
PubChem CID134391939
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Nameethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESC=Cc1cc2sc(C(=O)CCC(=O)OCC)cc2cc1OC
InChIInChI=1S/C17H18O4S/c1-4-11-9-15-12(8-14(11)20-3)10-16(22-15)13(18)6-7-17(19)21-5-2/h4,8-10H,1,5-7H2,2-3H3
InChIKeyWWQXMSJSMBWMNO-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethyl 4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 158115174
1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol
CID 142319738
sodium;(2S)-4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 159264757
ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate
CID 67872799
methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134391962
ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate
CID 164776100
(4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane
CID 142319805
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331
4-[5-(3-aminopropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 155676037
tert-butyl 4-(5-butoxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
CID 158239874

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate (CID 134391939) is ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate is C=Cc1cc2sc(C(=O)CCC(=O)OCC)cc2cc1OC.
What is the InChIKey of ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The InChIKey is WWQXMSJSMBWMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-4-11-9-15-12(8-14(11)20-3)10-16(22-15)13(18)6-7-17(19)21-5-2/h4,8-10H,1,5-7H2,2-3H3.
What are the key properties of ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate has a molecular weight of 318.39 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 134391939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).