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

C20H24N2O4S — CID 155345569

IUPAC6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1cc(N2CCC3CNCC3CC2)c2sccc2c1
InChIInChI=1S/C16H20N2S.C4H4O4/c1-2-12-6-9-19-16(12)15(3-1)18-7-4-13-10-17-11-14(13)5-8-18;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-
InChIKeyWILDSUJFUATARN-BTJKTKAUSA-N
MW388.49 g/mol
LogP3.05
Rot. Bonds3

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

6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid (PubChem CID 155345569) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid
PubChem CID155345569
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1cc(N2CCC3CNCC3CC2)c2sccc2c1
InChIInChI=1S/C16H20N2S.C4H4O4/c1-2-12-6-9-19-16(12)15(3-1)18-7-4-13-10-17-11-14(13)5-8-18;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-
InChIKeyWILDSUJFUATARN-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 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid?
The IUPAC name of 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid (CID 155345569) is 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid?
The canonical SMILES for 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.c1cc(N2CCC3CNCC3CC2)c2sccc2c1.
What is the InChIKey of 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid?
The InChIKey is WILDSUJFUATARN-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H20N2S.C4H4O4/c1-2-12-6-9-19-16(12)15(3-1)18-7-4-13-10-17-11-14(13)5-8-18;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 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid?
6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-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 6-(1-benzothiophen-7-yl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 155345569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).