2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione

C22H23N3O2S — CID 53492567

IUPAC2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESCN1C(=O)C2C(C1=O)C1CCCCN1C2/C=C/c1ccc(-c2ccsc2)cn1
InChIInChI=1S/C22H23N3O2S/c1-24-21(26)19-17-4-2-3-10-25(17)18(20(19)22(24)27)8-7-16-6-5-14(12-23-16)15-9-11-28-13-15/h5-9,11-13,17-20H,2-4,10H2,1H3/b8-7+
InChIKeyVNRBCOQSUOEERT-BQYQJAHWSA-N
MW393.51 g/mol
LogP3.29
Rot. Bonds3

About 2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione

2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 53492567) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
PubChem CID53492567
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESCN1C(=O)C2C(C1=O)C1CCCCN1C2/C=C/c1ccc(-c2ccsc2)cn1
InChIInChI=1S/C22H23N3O2S/c1-24-21(26)19-17-4-2-3-10-25(17)18(20(19)22(24)27)8-7-16-6-5-14(12-23-16)15-9-11-28-13-15/h5-9,11-13,17-20H,2-4,10H2,1H3/b8-7+
InChIKeyVNRBCOQSUOEERT-BQYQJAHWSA-N
XLogP3.29
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-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-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The IUPAC name of 2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 53492567) is 2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione.
What is the SMILES notation for 2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The canonical SMILES for 2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione is CN1C(=O)C2C(C1=O)C1CCCCN1C2/C=C/c1ccc(-c2ccsc2)cn1.
What is the InChIKey of 2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The InChIKey is VNRBCOQSUOEERT-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-24-21(26)19-17-4-2-3-10-25(17)18(20(19)22(24)27)8-7-16-6-5-14(12-23-16)15-9-11-28-13-15/h5-9,11-13,17-20H,2-4,10H2,1H3/b8-7+.
What are the key properties of 2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 393.51 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 53492567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).