(Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine

C23H25NO5S — CID 20838198

IUPAC(Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CS(=O)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H21NOS.C4H4O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-11+;2-1-
InChIKeyVZHNCPQXHYFRNO-WCVQRINPSA-N
MW427.52 g/mol
LogP3.40
Rot. Bonds5

About (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine

(Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine (PubChem CID 20838198) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
PubChem CID20838198
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name(Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
SMILESCN(C)CC/C=C1\c2ccccc2CS(=O)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H21NOS.C4H4O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-11+;2-1-
InChIKeyVZHNCPQXHYFRNO-WCVQRINPSA-N
XLogP3.40
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine 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 (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine (CID 20838198) is (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine is CN(C)CC/C=C1\c2ccccc2CS(=O)c2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine?
The InChIKey is VZHNCPQXHYFRNO-WCVQRINPSA-N. The full InChI is InChI=1S/C19H21NOS.C4H4O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b17-11+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine?
(Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine has a molecular weight of 427.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine is sourced from PubChem (CID 20838198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).