(E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine

C23H24ClNO5S — CID 6444972

IUPAC(E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOC1=Cc2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20ClNOS.C4H4O4/c1-21(2)10-5-11-22-17-12-14-6-3-4-7-18(14)23-19-9-8-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h3-4,6-9,12-13H,5,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZSESRELIZNKZCE-WLHGVMLRSA-N
MW461.97 g/mol
LogP4.98
Rot. Bonds7

About (E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine

(E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine (PubChem CID 6444972) has the molecular formula C23H24ClNO5S and a molecular weight of 461.97 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine
PubChem CID6444972
Molecular FormulaC23H24ClNO5S
Molecular Weight461.97 g/mol
Exact Mass461.11
IUPAC Name(E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOC1=Cc2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20ClNOS.C4H4O4/c1-21(2)10-5-11-22-17-12-14-6-3-4-7-18(14)23-19-9-8-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h3-4,6-9,12-13H,5,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZSESRELIZNKZCE-WLHGVMLRSA-N
XLogP4.98
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine (CID 6444972) is (E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine is CN(C)CCCOC1=Cc2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine?
The InChIKey is ZSESRELIZNKZCE-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H20ClNOS.C4H4O4/c1-21(2)10-5-11-22-17-12-14-6-3-4-7-18(14)23-19-9-8-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h3-4,6-9,12-13H,5,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine?
(E)-but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine has a molecular weight of 461.97 g/mol, XLogP of 4.98, 7 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;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6444972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).