1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione

C17H20O4S — CID 134391878

IUPAC1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
SMILESCCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(C)=O
InChIInChI=1S/C17H20O4S/c1-5-11(10(2)18)6-13(19)17-8-12-7-14(20-3)15(21-4)9-16(12)22-17/h7-9,11H,5-6H2,1-4H3
InChIKeyOPBJMWBWJUBTIO-UHFFFAOYSA-N
MW320.41 g/mol
LogP4.11
Rot. Bonds7

About 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione

1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione (PubChem CID 134391878) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione.

Molecular Properties

Compound Name1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
PubChem CID134391878
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
SMILESCCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(C)=O
InChIInChI=1S/C17H20O4S/c1-5-11(10(2)18)6-13(19)17-8-12-7-14(20-3)15(21-4)9-16(12)22-17/h7-9,11H,5-6H2,1-4H3
InChIKeyOPBJMWBWJUBTIO-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
CID 134392012
(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331
methyl (2R)-4-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-ethyl-4-oxobutanoate
CID 155479257
methyl (2S)-4-[5-(1-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 175077126
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 160702023
(2S)-4-[6-methoxy-5-[4-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]butyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158886723
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
(2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158974699
(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531881
(3R)-1-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-methylpentane-1,4-dione
CID 157162409

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione?
The IUPAC name of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione (CID 134391878) is 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione.
What is the SMILES notation for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione?
The canonical SMILES for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione is CCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(C)=O.
What is the InChIKey of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione?
The InChIKey is OPBJMWBWJUBTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-5-11(10(2)18)6-13(19)17-8-12-7-14(20-3)15(21-4)9-16(12)22-17/h7-9,11H,5-6H2,1-4H3.
What are the key properties of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione?
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione has a molecular weight of 320.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione is sourced from PubChem (CID 134391878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).