2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H18N2O3S — CID 46448338

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)N1CCc2sccc2C1
InChIInChI=1S/C17H18N2O3S/c20-15(18-7-5-14-11(9-18)6-8-23-14)10-19-16(21)12-3-1-2-4-13(12)17(19)22/h1-2,6,8,12-13H,3-5,7,9-10H2
InChIKeyZANCEAADMQSCIZ-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.58
Rot. Bonds2

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 46448338) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID46448338
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)N1CCc2sccc2C1
InChIInChI=1S/C17H18N2O3S/c20-15(18-7-5-14-11(9-18)6-8-23-14)10-19-16(21)12-3-1-2-4-13(12)17(19)22/h1-2,6,8,12-13H,3-5,7,9-10H2
InChIKeyZANCEAADMQSCIZ-UHFFFAOYSA-N
XLogP1.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2489759
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-piperazin-1-ylethanone
CID 16770326
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one
CID 41304106
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3,5-dimethylpiperazin-1-yl)ethanone
CID 63872359
2-cyclopent-2-en-1-yl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 42932834
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4017135
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 41405202
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990761
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119922344
2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 120774905

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 46448338) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CN1C(=O)C2CC=CCC2C1=O)N1CCc2sccc2C1.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZANCEAADMQSCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-15(18-7-5-14-11(9-18)6-8-23-14)10-19-16(21)12-3-1-2-4-13(12)17(19)22/h1-2,6,8,12-13H,3-5,7,9-10H2.
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 330.41 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 46448338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).