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

C23H20ClNO4S — CID 70638618

IUPACbut-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine
SMILESCN(C)CC#CC1=Cc2ccccc2Sc2ccc(Cl)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H16ClNS.C4H4O4/c1-21(2)11-5-7-14-12-15-6-3-4-8-18(15)22-19-10-9-16(20)13-17(14)19;5-3(6)1-2-4(7)8/h3-4,6,8-10,12-13H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXCTCBYJBDUUDTM-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.62
Rot. Bonds3

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

but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine (PubChem CID 70638618) has the molecular formula C23H20ClNO4S and a molecular weight of 441.94 g/mol. Its IUPAC name is but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine
PubChem CID70638618
Molecular FormulaC23H20ClNO4S
Molecular Weight441.94 g/mol
Exact Mass441.08
IUPAC Namebut-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine
SMILESCN(C)CC#CC1=Cc2ccccc2Sc2ccc(Cl)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H16ClNS.C4H4O4/c1-21(2)11-5-7-14-12-15-6-3-4-8-18(15)22-19-10-9-16(20)13-17(14)19;5-3(6)1-2-4(7)8/h3-4,6,8-10,12-13H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXCTCBYJBDUUDTM-UHFFFAOYSA-N
XLogP4.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine?
The IUPAC name of but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine (CID 70638618) is but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine.
What is the SMILES notation for but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine?
The canonical SMILES for but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine is CN(C)CC#CC1=Cc2ccccc2Sc2ccc(Cl)cc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine?
The InChIKey is XCTCBYJBDUUDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNS.C4H4O4/c1-21(2)11-5-7-14-12-15-6-3-4-8-18(15)22-19-10-9-16(20)13-17(14)19;5-3(6)1-2-4(7)8/h3-4,6,8-10,12-13H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine?
but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine has a molecular weight of 441.94 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine is sourced from PubChem (CID 70638618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).