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

C15H21ClN2O3S — CID 119910319

IUPAC(2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN1CCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C15H20N2O3S.ClH/c18-14(4-8-16-6-1-2-12(16)15(19)20)17-7-3-13-11(10-17)5-9-21-13;/h5,9,12H,1-4,6-8,10H2,(H,19,20);1H/t12-;/m0./s1
InChIKeyCXPKOVSFKNTYCW-YDALLXLXSA-N
MW344.86 g/mol
LogP1.99
Rot. Bonds4

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

(2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119910319) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is (2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119910319
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name(2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN1CCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C15H20N2O3S.ClH/c18-14(4-8-16-6-1-2-12(16)15(19)20)17-7-3-13-11(10-17)5-9-21-13;/h5,9,12H,1-4,6-8,10H2,(H,19,20);1H/t12-;/m0./s1
InChIKeyCXPKOVSFKNTYCW-YDALLXLXSA-N
XLogP1.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
CID 94632074
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-hydroxypiperidin-1-yl)propan-1-one
CID 47314056
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 94631978
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 146084705
2-[(2R)-2-benzylpyrrolidin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 32665629
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 56816880
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119397234
1-[2-(aminomethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 119468271
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione;hydrochloride
CID 119623873
N-cyclopropyl-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperidine-3-carboxamide
CID 49351109
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-methylamino]acetic acid;hydrochloride
CID 56813164
2-(cyclohexylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388465

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119910319) is (2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN1CCC(=O)N1CCc2sccc2C1.
What is the InChIKey of (2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is CXPKOVSFKNTYCW-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20N2O3S.ClH/c18-14(4-8-16-6-1-2-12(16)15(19)20)17-7-3-13-11(10-17)5-9-21-13;/h5,9,12H,1-4,6-8,10H2,(H,19,20);1H/t12-;/m0./s1.
What are the key properties of (2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 344.86 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119910319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).