3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid

C14H16O3S — CID 117196034

IUPAC3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc2cc(CC(C)(C)C(=O)O)sc2c1
InChIInChI=1S/C14H16O3S/c1-14(2,13(15)16)8-11-6-9-4-5-10(17-3)7-12(9)18-11/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyWRWRBPHAAGCSDU-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.56
Rot. Bonds4

About 3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid

3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117196034) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117196034
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc2cc(CC(C)(C)C(=O)O)sc2c1
InChIInChI=1S/C14H16O3S/c1-14(2,13(15)16)8-11-6-9-4-5-10(17-3)7-12(9)18-11/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyWRWRBPHAAGCSDU-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117195222
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298740
(2S)-2-amino-3-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid
CID 165351752
7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 67007897
3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196829
2-[[6-[1-amino-2-(6-methoxy-1-benzothiophen-2-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 66717446
7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one
CID 87164611
2-[(4-methylphenoxy)methyl]-1-benzothiophene-6-carboxylic acid
CID 117179916
2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 171781597
(4-hydroxyphenyl)-(6-methoxy-1-benzothiophen-2-yl)methanone
CID 154359392
3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79624596

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (CID 117196034) is 3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is COc1ccc2cc(CC(C)(C)C(=O)O)sc2c1.
What is the InChIKey of 3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is WRWRBPHAAGCSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-14(2,13(15)16)8-11-6-9-4-5-10(17-3)7-12(9)18-11/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 264.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117196034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).