(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride

C16H17Cl2NO2S — CID 68503276

IUPAC(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride
SMILESC[C@@](C(=O)O)(c1ccccc1Cl)N1CCc2sccc2C1.Cl
InChIInChI=1S/C16H16ClNO2S.ClH/c1-16(15(19)20,12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;/h2-5,7,9H,6,8,10H2,1H3,(H,19,20);1H/t16-;/m0./s1
InChIKeyGLPABEHUTRPNGT-NTISSMGPSA-N
MW358.29 g/mol
LogP4.18
Rot. Bonds3

About (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride

(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride (PubChem CID 68503276) has the molecular formula C16H17Cl2NO2S and a molecular weight of 358.29 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride
PubChem CID68503276
Molecular FormulaC16H17Cl2NO2S
Molecular Weight358.29 g/mol
Exact Mass357.04
IUPAC Name(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride
SMILESC[C@@](C(=O)O)(c1ccccc1Cl)N1CCc2sccc2C1.Cl
InChIInChI=1S/C16H16ClNO2S.ClH/c1-16(15(19)20,12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;/h2-5,7,9H,6,8,10H2,1H3,(H,19,20);1H/t16-;/m0./s1
InChIKeyGLPABEHUTRPNGT-NTISSMGPSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoic acid
CID 170173316
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid
CID 82236381
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylpropanoic acid
CID 62272475
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrochloride
CID 23106048
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;hydrate;hydrochloride
CID 70104720
(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;perchloric acid
CID 87203169
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
(1R)-1-(2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-2-one
CID 59985948
8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid
CID 56971386
[(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl] (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 87956878
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate
CID 68877762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride (CID 68503276) is (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride is C[C@@](C(=O)O)(c1ccccc1Cl)N1CCc2sccc2C1.Cl.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride?
The InChIKey is GLPABEHUTRPNGT-NTISSMGPSA-N. The full InChI is InChI=1S/C16H16ClNO2S.ClH/c1-16(15(19)20,12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;/h2-5,7,9H,6,8,10H2,1H3,(H,19,20);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride?
(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride has a molecular weight of 358.29 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 68503276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).