methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate

C18H22O5S — CID 134392012

IUPACmethyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
SMILESCCCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)OC
InChIInChI=1S/C18H22O5S/c1-5-6-11(18(20)23-4)7-13(19)17-9-12-8-14(21-2)15(22-3)10-16(12)24-17/h8-11H,5-7H2,1-4H3
InChIKeyBWFVZBCZKUOARP-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.08
Rot. Bonds8

About methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate

methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate (PubChem CID 134392012) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
PubChem CID134392012
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Namemethyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
SMILESCCCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)OC
InChIInChI=1S/C18H22O5S/c1-5-6-11(18(20)23-4)7-13(19)17-9-12-8-14(21-2)15(22-3)10-16(12)24-17/h8-11H,5-7H2,1-4H3
InChIKeyBWFVZBCZKUOARP-UHFFFAOYSA-N
XLogP4.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
CID 134391878
methyl (2S)-4-[5-(1-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 175077126
methyl (2R)-4-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-ethyl-4-oxobutanoate
CID 155479257
(2S)-2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoic acid
CID 139575689
4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;methyl 2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoate
CID 157414505
methyl (2S)-4-[6-hydroxy-5-[3-[[6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139546990
methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531797
sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 161001218
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331
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
2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(2,2-dimethylpropoxycarbonyl)hexanoic acid
CID 146226165

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate?
The IUPAC name of methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate (CID 134392012) is methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate.
What is the SMILES notation for methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate?
The canonical SMILES for methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate is CCCC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate?
The InChIKey is BWFVZBCZKUOARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-5-6-11(18(20)23-4)7-13(19)17-9-12-8-14(21-2)15(22-3)10-16(12)24-17/h8-11H,5-7H2,1-4H3.
What are the key properties of methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate?
methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate has a molecular weight of 350.44 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate is sourced from PubChem (CID 134392012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).