(E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one

C21H24N2O5S — CID 6445638

IUPAC(E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one
SMILESCN(C)CCCN1c2ccccc2CC(=O)c2sccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N2OS.C4H4O4/c1-18(2)9-5-10-19-14-7-4-3-6-13(14)12-16(20)17-15(19)8-11-21-17;5-3(6)1-2-4(7)8/h3-4,6-8,11H,5,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUQNZNRUPUFZLJW-WLHGVMLRSA-N
MW416.50 g/mol
LogP3.29
Rot. Bonds6

About (E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one

(E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one (PubChem CID 6445638) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one
PubChem CID6445638
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one
SMILESCN(C)CCCN1c2ccccc2CC(=O)c2sccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N2OS.C4H4O4/c1-18(2)9-5-10-19-14-7-4-3-6-13(14)12-16(20)17-15(19)8-11-21-17;5-3(6)1-2-4(7)8/h3-4,6-8,11H,5,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUQNZNRUPUFZLJW-WLHGVMLRSA-N
XLogP3.29
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one?
The IUPAC name of (E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one (CID 6445638) is (E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one.
What is the SMILES notation for (E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one?
The canonical SMILES for (E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one is CN(C)CCCN1c2ccccc2CC(=O)c2sccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one?
The InChIKey is UQNZNRUPUFZLJW-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H20N2OS.C4H4O4/c1-18(2)9-5-10-19-14-7-4-3-6-13(14)12-16(20)17-15(19)8-11-21-17;5-3(6)1-2-4(7)8/h3-4,6-8,11H,5,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one?
(E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one has a molecular weight of 416.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one is sourced from PubChem (CID 6445638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).