(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid

C15H16O5S — CID 134391948

IUPAC(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC
InChIInChI=1S/C15H16O5S/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyWBHPMBQELUEIIV-QMMMGPOBSA-N
MW308.36 g/mol
LogP3.21
Rot. Bonds6

About (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid

(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 134391948) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
PubChem CID134391948
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Name(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC
InChIInChI=1S/C15H16O5S/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyWBHPMBQELUEIIV-QMMMGPOBSA-N
XLogP3.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tibenelast
CID 59913
4-(5,6-Dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 23035251
5,6-Dihydroxy-1-benzothiophene-2-carboxylic acid
CID 20259231
US10730849, Example 51
CID 134392019
cis-(1S,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 134392022
4-[5-[3-[[2-(3-Carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 139532177
5-Methoxy-1-benzothiophene-2-carboxylic acid
CID 3008388
Ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate
CID 45104330
(5,6-Dimethoxybenzo[b]thiophen-2-yl)(3,4,5-trimethoxyphenyl)methanone
CID 49799696
Ethyl thieno[2,3-f][1,3]benzodioxole-6-carboxylate
CID 45104332
5,6-Dihydroxy-3-methyl-1-benzothiophene-2-carboxylic acid
CID 70684936
US10730849, Example 12
CID 134391885

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (CID 134391948) is (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC.
What is the InChIKey of (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is WBHPMBQELUEIIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16O5S/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 308.36 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 134391948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).