2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid

C20H24N2O4S — CID 155345680

IUPAC2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1cc(N2CC3CCNCCC3C2)c2sccc2c1
InChIInChI=1S/C16H20N2S.C4H4O4/c1-2-12-6-9-19-16(12)15(3-1)18-10-13-4-7-17-8-5-14(13)11-18;5-3(6)1-2-4(7)8/h1-3,6,9,13-14,17H,4-5,7-8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXPAQUUKUTASTIL-BTJKTKAUSA-N
MW388.49 g/mol
LogP3.05
Rot. Bonds3

About 2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid

2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid (PubChem CID 155345680) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid
PubChem CID155345680
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1cc(N2CC3CCNCCC3C2)c2sccc2c1
InChIInChI=1S/C16H20N2S.C4H4O4/c1-2-12-6-9-19-16(12)15(3-1)18-10-13-4-7-17-8-5-14(13)11-18;5-3(6)1-2-4(7)8/h1-3,6,9,13-14,17H,4-5,7-8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXPAQUUKUTASTIL-BTJKTKAUSA-N
XLogP3.05
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid 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-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid?
The IUPAC name of 2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid (CID 155345680) is 2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.c1cc(N2CC3CCNCCC3C2)c2sccc2c1.
What is the InChIKey of 2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid?
The InChIKey is XPAQUUKUTASTIL-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H20N2S.C4H4O4/c1-2-12-6-9-19-16(12)15(3-1)18-10-13-4-7-17-8-5-14(13)11-18;5-3(6)1-2-4(7)8/h1-3,6,9,13-14,17H,4-5,7-8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid?
2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid has a molecular weight of 388.49 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-7-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 155345680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).