(2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid

C14H13FO4S — CID 134391984

IUPAC(2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1F
InChIInChI=1S/C14H13FO4S/c1-7(14(17)18)3-10(16)13-5-8-4-9(15)11(19-2)6-12(8)20-13/h4-7H,3H2,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyHKTRKFSSRALDQW-ZETCQYMHSA-N
MW296.32 g/mol
LogP3.34
Rot. Bonds5

About (2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid

(2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 134391984) has the molecular formula C14H13FO4S and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
PubChem CID134391984
Molecular FormulaC14H13FO4S
Molecular Weight296.32 g/mol
Exact Mass296.05
IUPAC Name(2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1F
InChIInChI=1S/C14H13FO4S/c1-7(14(17)18)3-10(16)13-5-8-4-9(15)11(19-2)6-12(8)20-13/h4-7H,3H2,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyHKTRKFSSRALDQW-ZETCQYMHSA-N
XLogP3.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391948
6-Fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)benzo[b]thiophene-2-carboxylic Acid
CID 168780899
4-(5,6-Dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 23035251
2-[5-(4-methoxybenzoyl)thiophen-2-yl]acetic Acid
CID 3509505
US10730849, Example 51
CID 134392019
cis-(1S,2R)-2-(4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 134392022
Ethyl 6-methoxybenzo[b]thiophene-2-carboxylate
CID 11831419
4-(4-Methoxyphenyl)-5-methylthiophene-2-carboxylic acid
CID 3865966
3-Chloro-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 693153
5-Methoxy-1-benzothiophene-2-carboxylic acid
CID 3008388
5-Methoxy-3-methyl-1-benzothiophene-2-carboxylic acid
CID 816700
MSA-2 dimer
CID 139547051

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (CID 134391984) is (2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1F.
What is the InChIKey of (2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is HKTRKFSSRALDQW-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13FO4S/c1-7(14(17)18)3-10(16)13-5-8-4-9(15)11(19-2)6-12(8)20-13/h4-7H,3H2,1-2H3,(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
(2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-fluoro-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 134391984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).