2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid

C12H17NO2S — CID 82236381

IUPAC2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1CCc2sccc2C1
InChIInChI=1S/C12H17NO2S/c1-3-12(2,11(14)15)13-6-4-10-9(8-13)5-7-16-10/h5,7H,3-4,6,8H2,1-2H3,(H,14,15)
InChIKeyIFQSMCYQWAAGCL-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.36
Rot. Bonds3

About 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid

2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid (PubChem CID 82236381) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid
PubChem CID82236381
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1CCc2sccc2C1
InChIInChI=1S/C12H17NO2S/c1-3-12(2,11(14)15)13-6-4-10-9(8-13)5-7-16-10/h5,7H,3-4,6,8H2,1-2H3,(H,14,15)
InChIKeyIFQSMCYQWAAGCL-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylpropanoic acid
CID 62272475
2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-ethylbutan-1-one
CID 79809401
(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride
CID 68503276
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-2-methylpropanoic acid
CID 61264376
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxy-3-phenylbutan-1-one
CID 110024514
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,3-dimethylbutan-1-amine
CID 61353756
3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173453
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 114292503
5-(2,2-dimethylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 176622093
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid
CID 43101067
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzoic acid
CID 43452700
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 28604312

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid?
The IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid (CID 82236381) is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid?
The canonical SMILES for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid is CCC(C)(C(=O)O)N1CCc2sccc2C1.
What is the InChIKey of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid?
The InChIKey is IFQSMCYQWAAGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-12(2,11(14)15)13-6-4-10-9(8-13)5-7-16-10/h5,7H,3-4,6,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid?
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid is sourced from PubChem (CID 82236381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).