2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C16H17NO2S — CID 114513812

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1CC1CSc2ccccc21
InChIInChI=1S/C16H17NO2S/c18-15-12-5-3-6-13(12)16(19)17(15)8-10-9-20-14-7-2-1-4-11(10)14/h1-2,4,7,10,12-13H,3,5-6,8-9H2
InChIKeyMYHSPALKYCBBPJ-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.66
Rot. Bonds2

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513812) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513812
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1CC1CSc2ccccc21
InChIInChI=1S/C16H17NO2S/c18-15-12-5-3-6-13(12)16(19)17(15)8-10-9-20-14-7-2-1-4-11(10)14/h1-2,4,7,10,12-13H,3,5-6,8-9H2
InChIKeyMYHSPALKYCBBPJ-UHFFFAOYSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513812) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is O=C1C2CCCC2C(=O)N1CC1CSc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is MYHSPALKYCBBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-15-12-5-3-6-13(12)16(19)17(15)8-10-9-20-14-7-2-1-4-11(10)14/h1-2,4,7,10,12-13H,3,5-6,8-9H2.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 287.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).