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

C13H19NO2S — CID 62272654

IUPAC2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid
SMILESCCC(C)(CN1CCc2sccc2C1)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-3-13(2,12(15)16)9-14-6-4-11-10(8-14)5-7-17-11/h5,7H,3-4,6,8-9H2,1-2H3,(H,15,16)
InChIKeyRIFJELXHMITLMN-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.61
Rot. Bonds4

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

2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid (PubChem CID 62272654) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid
PubChem CID62272654
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid
SMILESCCC(C)(CN1CCc2sccc2C1)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-3-13(2,12(15)16)9-14-6-4-11-10(8-14)5-7-17-11/h5,7H,3-4,6,8-9H2,1-2H3,(H,15,16)
InChIKeyRIFJELXHMITLMN-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 46944072
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutan-1-one
CID 40118713
4-oxo-4-(4H,5H,6H,7H-thieno(3,2-c)pyridin-5-yl)butanoic acid
CID 16776447
2-(4H,5H,6H,7H-thieno(3,2-c)pyridin-5-yl)acetic acid hydrochloride
CID 45791853
2-(6,7-Dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid
CID 16770322
(Z)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-fluoro-2-(trifluoromethyl)prop-2-enoic acid
CID 176066769
(e)-3-(6,7-Dihydro-4h-thieno[3,2-c]pyridin-5-yl)-acrylic acid
CID 129781775
4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid
CID 63068663
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid
CID 63069451
1-[(3-Methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061112
1-[(2,5-Dimethylthiophen-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65065753
1-[1-(3-Methylthiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65065897

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid?
The IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid (CID 62272654) is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid?
The canonical SMILES for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid is CCC(C)(CN1CCc2sccc2C1)C(=O)O.
What is the InChIKey of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid?
The InChIKey is RIFJELXHMITLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-13(2,12(15)16)9-14-6-4-11-10(8-14)5-7-17-11/h5,7H,3-4,6,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid?
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-2-methylbutanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.61, 4 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-ylmethyl)-2-methylbutanoic acid is sourced from PubChem (CID 62272654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).