2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid

C12H14O3S — CID 83912383

IUPAC2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
SMILESCOc1cccc2c1SCC2C(C)C(=O)O
InChIInChI=1S/C12H14O3S/c1-7(12(13)14)9-6-16-11-8(9)4-3-5-10(11)15-2/h3-5,7,9H,6H2,1-2H3,(H,13,14)
InChIKeyDBRTWQNKTPFQEP-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.61
Rot. Bonds3

About 2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid

2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid (PubChem CID 83912383) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
PubChem CID83912383
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
SMILESCOc1cccc2c1SCC2C(C)C(=O)O
InChIInChI=1S/C12H14O3S/c1-7(12(13)14)9-6-16-11-8(9)4-3-5-10(11)15-2/h3-5,7,9H,6H2,1-2H3,(H,13,14)
InChIKeyDBRTWQNKTPFQEP-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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8-methoxy-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
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2-amino-2-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)acetic acid
CID 83912173
9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid (CID 83912383) is 2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid is COc1cccc2c1SCC2C(C)C(=O)O.
What is the InChIKey of 2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is DBRTWQNKTPFQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-7(12(13)14)9-6-16-11-8(9)4-3-5-10(11)15-2/h3-5,7,9H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 83912383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).