4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C16H18O5S — CID 139531783

IUPAC4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCO
InChIInChI=1S/C16H18O5S/c1-21-13-9-14-11(7-10(13)3-2-6-17)8-15(22-14)12(18)4-5-16(19)20/h7-9,17H,2-6H2,1H3,(H,19,20)
InChIKeyYEQGSNAMXCBEMV-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.88
Rot. Bonds8

About 4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139531783) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID139531783
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCO
InChIInChI=1S/C16H18O5S/c1-21-13-9-14-11(7-10(13)3-2-6-17)8-15(22-14)12(18)4-5-16(19)20/h7-9,17H,2-6H2,1H3,(H,19,20)
InChIKeyYEQGSNAMXCBEMV-UHFFFAOYSA-N
XLogP2.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3-aminopropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 155676037
4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531899
(2S)-4-[5-[4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]butyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 161361213
4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531790
4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139573994
methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531797
4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134391962
4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139547032
tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
CID 139531887
(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-[5-[3-[[6-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-2-pyridinyl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 156750585
4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139546929

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139531783) is 4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCO.
What is the InChIKey of 4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is YEQGSNAMXCBEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5S/c1-21-13-9-14-11(7-10(13)3-2-6-17)8-15(22-14)12(18)4-5-16(19)20/h7-9,17H,2-6H2,1H3,(H,19,20).
What are the key properties of 4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 322.38 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139531783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).