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

C17H20O4S — CID 155676029

IUPACmethyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCCC(O)c1c(C(=O)CCC(=O)OC)sc2cc(C)ccc12
InChIInChI=1S/C17H20O4S/c1-4-12(18)16-11-6-5-10(2)9-14(11)22-17(16)13(19)7-8-15(20)21-3/h5-6,9,12,18H,4,7-8H2,1-3H3
InChIKeyXADGWMTXARAJPD-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.79
Rot. Bonds6

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

methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate (PubChem CID 155676029) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
PubChem CID155676029
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Namemethyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCCC(O)c1c(C(=O)CCC(=O)OC)sc2cc(C)ccc12
InChIInChI=1S/C17H20O4S/c1-4-12(18)16-11-6-5-10(2)9-14(11)22-17(16)13(19)7-8-15(20)21-3/h5-6,9,12,18H,4,7-8H2,1-3H3
InChIKeyXADGWMTXARAJPD-UHFFFAOYSA-N
XLogP3.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
CID 155676025
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 162427295
2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid
CID 115073041
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate
CID 166928750
methyl 5-(2-ethoxy-5-methylphenyl)-5-hydroxypentanoate
CID 82347110
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate
CID 82347001
(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239667
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate (CID 155676029) is methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate is CCC(O)c1c(C(=O)CCC(=O)OC)sc2cc(C)ccc12.
What is the InChIKey of methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
The InChIKey is XADGWMTXARAJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-4-12(18)16-11-6-5-10(2)9-14(11)22-17(16)13(19)7-8-15(20)21-3/h5-6,9,12,18H,4,7-8H2,1-3H3.
What are the key properties of methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate has a molecular weight of 320.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 155676029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).