3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid

C14H18O3S — CID 117202459

IUPAC3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1)C(CC(C)(C)C(=O)O)CS2
InChIInChI=1S/C14H18O3S/c1-14(2,13(15)16)7-9-8-18-12-5-4-10(17-3)6-11(9)12/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyZWDFHBMETNMSCH-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.39
Rot. Bonds4

About 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid

3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid (PubChem CID 117202459) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
PubChem CID117202459
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1)C(CC(C)(C)C(=O)O)CS2
InChIInChI=1S/C14H18O3S/c1-14(2,13(15)16)7-9-8-18-12-5-4-10(17-3)6-11(9)12/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyZWDFHBMETNMSCH-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911058
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202458
3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid
CID 69457658
2-[(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
CID 178102472
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
CID 70891855
2-chloro-N-[(3R,4S)-4-hydroxy-6-methoxy-3,4-dihydro-2H-thiochromen-3-yl]acetamide
CID 10637051
3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid
CID 117201564
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298740
2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
CID 84629451
2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
CID 84634962
2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine
CID 82388911
4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene
CID 83841981

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid (CID 117202459) is 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid is COc1ccc2c(c1)C(CC(C)(C)C(=O)O)CS2.
What is the InChIKey of 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid?
The InChIKey is ZWDFHBMETNMSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-14(2,13(15)16)7-9-8-18-12-5-4-10(17-3)6-11(9)12/h4-6,9H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid?
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid has a molecular weight of 266.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117202459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).