methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

C18H22O5S — CID 139531797

IUPACmethyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)c1cc2cc(CCCO)c(OC)cc2s1
InChIInChI=1S/C18H22O5S/c1-11(18(21)23-3)7-14(20)17-9-13-8-12(5-4-6-19)15(22-2)10-16(13)24-17/h8-11,19H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyGWVBVUARUDYMQA-NSHDSACASA-N
MW350.44 g/mol
LogP3.22
Rot. Bonds8

About methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (PubChem CID 139531797) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
PubChem CID139531797
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Namemethyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)c1cc2cc(CCCO)c(OC)cc2s1
InChIInChI=1S/C18H22O5S/c1-11(18(21)23-3)7-14(20)17-9-13-8-12(5-4-6-19)15(22-2)10-16(13)24-17/h8-11,19H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyGWVBVUARUDYMQA-NSHDSACASA-N
XLogP3.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate with MolForge

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Related Compounds

(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
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531665
4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531667
(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-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531783
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
(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
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
methyl (2S)-4-[5-(1-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 175077126
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
(2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 161341639
tert-butyl-dimethyl-propoxysilane;methyl (2R)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2R)-4-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;zinc;hydrobromide
CID 157162120

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (CID 139531797) is methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is COC(=O)[C@@H](C)CC(=O)c1cc2cc(CCCO)c(OC)cc2s1.
What is the InChIKey of methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The InChIKey is GWVBVUARUDYMQA-NSHDSACASA-N. The full InChI is InChI=1S/C18H22O5S/c1-11(18(21)23-3)7-14(20)17-9-13-8-12(5-4-6-19)15(22-2)10-16(13)24-17/h8-11,19H,4-7H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate has a molecular weight of 350.44 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 139531797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).