(E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine

C21H24N2O4S — CID 6445639

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine
SMILESCN(C)CCCN1c2ccccc2C=Cc2sccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N2S.C4H4O4/c1-18(2)11-5-12-19-15-7-4-3-6-14(15)8-9-17-16(19)10-13-20-17;5-3(6)1-2-4(7)8/h3-4,6-10,13H,5,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIFLSTCGIWGZRTR-WLHGVMLRSA-N
MW400.50 g/mol
LogP4.03
Rot. Bonds6

About (E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine

(E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine (PubChem CID 6445639) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine
PubChem CID6445639
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine
SMILESCN(C)CCCN1c2ccccc2C=Cc2sccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N2S.C4H4O4/c1-18(2)11-5-12-19-15-7-4-3-6-14(15)8-9-17-16(19)10-13-20-17;5-3(6)1-2-4(7)8/h3-4,6-10,13H,5,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIFLSTCGIWGZRTR-WLHGVMLRSA-N
XLogP4.03
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine (CID 6445639) is (E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine is CN(C)CCCN1c2ccccc2C=Cc2sccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine?
The InChIKey is IFLSTCGIWGZRTR-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H20N2S.C4H4O4/c1-18(2)11-5-12-19-15-7-4-3-6-14(15)8-9-17-16(19)10-13-20-17;5-3(6)1-2-4(7)8/h3-4,6-10,13H,5,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine?
(E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine has a molecular weight of 400.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N-dimethyl-3-thieno[3,2-b][1]benzazepin-10-ylpropan-1-amine is sourced from PubChem (CID 6445639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).