[5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride

C20H22ClNO3S — CID 71315288

IUPAC[5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
SMILESCC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1)C2.Cl
InChIInChI=1S/C20H21NO3S.ClH/c1-13(22)24-18-11-16-12-21(10-9-17(16)25-18)19(20(23)15-7-8-15)14-5-3-2-4-6-14;/h2-6,11,15,19H,7-10,12H2,1H3;1H
InChIKeyDMTWJXFEUBBGRR-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.17
Rot. Bonds5

About [5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride

[5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride (PubChem CID 71315288) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is [5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
PubChem CID71315288
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name[5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
SMILESCC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1)C2.Cl
InChIInChI=1S/C20H21NO3S.ClH/c1-13(22)24-18-11-16-12-21(10-9-17(16)25-18)19(20(23)15-7-8-15)14-5-3-2-4-6-14;/h2-6,11,15,19H,7-10,12H2,1H3;1H
InChIKeyDMTWJXFEUBBGRR-UHFFFAOYSA-N
XLogP4.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
CID 73416264
[5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 51371330
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;2-oxopropanoic acid
CID 73386932
2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride
CID 71082518
2-aminobutanedioic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 46701192
[5-[1-(2-fluorophenyl)-2-oxopropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
CID 171381090
1-cyclopropyl-2-(2-fluorophenyl)-2-(2-methoxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 68895421
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 15289930
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate
CID 87515109
methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
CID 57387803
4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid
CID 72549341
trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
CID 77105398

Frequently Asked Questions

What is the IUPAC name of [5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride?
The IUPAC name of [5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride (CID 71315288) is [5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride.
What is the SMILES notation for [5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride?
The canonical SMILES for [5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride is CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1)C2.Cl.
What is the InChIKey of [5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride?
The InChIKey is DMTWJXFEUBBGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S.ClH/c1-13(22)24-18-11-16-12-21(10-9-17(16)25-18)19(20(23)15-7-8-15)14-5-3-2-4-6-14;/h2-6,11,15,19H,7-10,12H2,1H3;1H.
What are the key properties of [5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride?
[5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride has a molecular weight of 391.92 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyclopropyl-2-oxo-1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride is sourced from PubChem (CID 71315288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).