1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C20H23ClN2O3S — CID 119909062

IUPAC1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1CC(=O)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C20H22N2O3S.ClH/c23-18(13-21-10-4-7-16(21)20(24)25)22-11-8-17-15(9-12-26-17)19(22)14-5-2-1-3-6-14;/h1-3,5-6,9,12,16,19H,4,7-8,10-11,13H2,(H,24,25);1H
InChIKeyCRPRXFRXNWZAHN-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.19
Rot. Bonds4

About 1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119909062) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119909062
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1CC(=O)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C20H22N2O3S.ClH/c23-18(13-21-10-4-7-16(21)20(24)25)22-11-8-17-15(9-12-26-17)19(22)14-5-2-1-3-6-14;/h1-3,5-6,9,12,16,19H,4,7-8,10-11,13H2,(H,24,25);1H
InChIKeyCRPRXFRXNWZAHN-UHFFFAOYSA-N
XLogP3.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119914171
3-cyclopentyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 18093663
2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 120776503
3-cyclopropyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 157330054
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylsulfanylethanone
CID 55429579
3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazolidin-2-one
CID 18093681
N-cyclopropyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 3981123
4-methyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazol-2-one
CID 17492440
4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal
CID 87516306
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98613320
2-(tert-butylamino)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283208
2-[benzyl(methyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 47052994

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119909062) is 1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN1CC(=O)N1CCc2sccc2C1c1ccccc1.
What is the InChIKey of 1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is CRPRXFRXNWZAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S.ClH/c23-18(13-21-10-4-7-16(21)20(24)25)22-11-8-17-15(9-12-26-17)19(22)14-5-2-1-3-6-14;/h1-3,5-6,9,12,16,19H,4,7-8,10-11,13H2,(H,24,25);1H.
What are the key properties of 1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 406.94 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119909062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).