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

C41H54O11S2 — CID 158239874

IUPACtert-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
SMILESCCCCOc1cc2cc(C(=O)CCC(=O)OC(C)(C)C)sc2cc1OC.COc1cc2sc(C(=O)CCC(=O)OC(C)(C)C)cc2cc1OCCCO
InChIInChI=1S/C21H28O5S.C20H26O6S/c1-6-7-10-25-17-11-14-12-19(27-18(14)13-16(17)24-5)15(22)8-9-20(23)26-21(2,3)4;1-20(2,3)26-19(23)7-6-14(22)18-11-13-10-16(25-9-5-8-21)15(24-4)12-17(13)27-18/h11-13H,6-10H2,1-5H3;10-12,21H,5-9H2,1-4H3
InChIKeyGFKIZUPRLLQFPA-UHFFFAOYSA-N
MW787.01 g/mol
LogP9.37
Rot. Bonds18

About 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

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 (PubChem CID 158239874) has the molecular formula C41H54O11S2 and a molecular weight of 787.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158239874
Molecular FormulaC41H54O11S2
Molecular Weight787.01 g/mol
Exact Mass786.31
IUPAC Nametert-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
SMILESCCCCOc1cc2cc(C(=O)CCC(=O)OC(C)(C)C)sc2cc1OC.COc1cc2sc(C(=O)CCC(=O)OC(C)(C)C)cc2cc1OCCCO
InChIInChI=1S/C21H28O5S.C20H26O6S/c1-6-7-10-25-17-11-14-12-19(27-18(14)13-16(17)24-5)15(22)8-9-20(23)26-21(2,3)4;1-20(2,3)26-19(23)7-6-14(22)18-11-13-10-16(25-9-5-8-21)15(24-4)12-17(13)27-18/h11-13H,6-10H2,1-5H3;10-12,21H,5-9H2,1-4H3
InChIKeyGFKIZUPRLLQFPA-UHFFFAOYSA-N
XLogP9.37
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.01
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
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
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-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531783
bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 160541555
4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139573994
4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 164776103
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
(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
methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531521
methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
CID 134392012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1cc2cc(C(=O)CCC(=O)OC(C)(C)C)sc2cc1OC.COc1cc2sc(C(=O)CCC(=O)OC(C)(C)C)cc2cc1OCCCO.
What is the InChIKey of 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?
The InChIKey is GFKIZUPRLLQFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5S.C20H26O6S/c1-6-7-10-25-17-11-14-12-19(27-18(14)13-16(17)24-5)15(22)8-9-20(23)26-21(2,3)4;1-20(2,3)26-19(23)7-6-14(22)18-11-13-10-16(25-9-5-8-21)15(24-4)12-17(13)27-18/h11-13H,6-10H2,1-5H3;10-12,21H,5-9H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 787.01 g/mol, XLogP of 9.37, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158239874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).