3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride

C21H22ClNS — CID 85037521

IUPAC3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
SMILESC#CCN(C)CCC=C1c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C21H21NS.ClH/c1-3-14-22(2)15-8-12-19-18-10-5-4-9-17(18)16-23-21-13-7-6-11-20(19)21;/h1,4-7,9-13H,8,14-16H2,2H3;1H
InChIKeyQPISBTPFEGADSL-UHFFFAOYSA-N
MW355.93 g/mol
LogP5.10
Rot. Bonds4

About 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride

3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride (PubChem CID 85037521) has the molecular formula C21H22ClNS and a molecular weight of 355.93 g/mol. Its IUPAC name is 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
PubChem CID85037521
Molecular FormulaC21H22ClNS
Molecular Weight355.93 g/mol
Exact Mass355.12
IUPAC Name3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
SMILESC#CCN(C)CCC=C1c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C21H21NS.ClH/c1-3-14-22(2)15-8-12-19-18-10-5-4-9-17(18)16-23-21-13-7-6-11-20(19)21;/h1,4-7,9-13H,8,14-16H2,2H3;1H
InChIKeyQPISBTPFEGADSL-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.93
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride with MolForge

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Related Compounds

(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-chloro-N-methylpropan-1-amine
CID 25010657
1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride
CID 15945011
(3E)-3-(9-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 827307
3-(9-(18F)fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 123702989
11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carbonitrile
CID 70470783
3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
CID 5052964
1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate
CID 4060469
N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid
CID 171150783
3-(6H-benzo[c][1]benzothiepin-11-ylidene)propanamide
CID 3087075
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
(3Z)-N,N-dimethyl-3-(3-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
CID 20839799

Frequently Asked Questions

What is the IUPAC name of 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride (CID 85037521) is 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride is C#CCN(C)CCC=C1c2ccccc2CSc2ccccc21.Cl.
What is the InChIKey of 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride?
The InChIKey is QPISBTPFEGADSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NS.ClH/c1-3-14-22(2)15-8-12-19-18-10-5-4-9-17(18)16-23-21-13-7-6-11-20(19)21;/h1,4-7,9-13H,8,14-16H2,2H3;1H.
What are the key properties of 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride?
3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride has a molecular weight of 355.93 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride is sourced from PubChem (CID 85037521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).