5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride

C14H20ClNO2S — CID 12004567

IUPAC5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride
SMILESCC1(C)C=C(c2ccc(C(=O)O)s2)CC(C)(C)N1.Cl
InChIInChI=1S/C14H19NO2S.ClH/c1-13(2)7-9(8-14(3,4)15-13)10-5-6-11(18-10)12(16)17;/h5-7,15H,8H2,1-4H3,(H,16,17);1H
InChIKeySTIUTOCATOFLGF-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.80
Rot. Bonds2

About 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride

5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride (PubChem CID 12004567) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride
PubChem CID12004567
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride
SMILESCC1(C)C=C(c2ccc(C(=O)O)s2)CC(C)(C)N1.Cl
InChIInChI=1S/C14H19NO2S.ClH/c1-13(2)7-9(8-14(3,4)15-13)10-5-6-11(18-10)12(16)17;/h5-7,15H,8H2,1-4H3,(H,16,17);1H
InChIKeySTIUTOCATOFLGF-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride (CID 12004567) is 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride is CC1(C)C=C(c2ccc(C(=O)O)s2)CC(C)(C)N1.Cl.
What is the InChIKey of 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is STIUTOCATOFLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S.ClH/c1-13(2)7-9(8-14(3,4)15-13)10-5-6-11(18-10)12(16)17;/h5-7,15H,8H2,1-4H3,(H,16,17);1H.
What are the key properties of 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride?
5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 301.84 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 12004567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).