1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride

C21H26ClNOS — CID 15945011

IUPAC1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride
SMILESCC(O)CN(C)CC/C=C1/c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C21H25NOS.ClH/c1-16(23)14-22(2)13-7-11-19-18-9-4-3-8-17(18)15-24-21-12-6-5-10-20(19)21;/h3-6,8-12,16,23H,7,13-15H2,1-2H3;1H/b19-11-;
InChIKeyLKTQMMPXVYFKID-XHFAFUTOSA-N
MW375.97 g/mol
LogP4.85
Rot. Bonds5

About 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride

1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride (PubChem CID 15945011) has the molecular formula C21H26ClNOS and a molecular weight of 375.97 g/mol. Its IUPAC name is 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride
PubChem CID15945011
Molecular FormulaC21H26ClNOS
Molecular Weight375.97 g/mol
Exact Mass375.14
IUPAC Name1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride
SMILESCC(O)CN(C)CC/C=C1/c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C21H25NOS.ClH/c1-16(23)14-22(2)13-7-11-19-18-9-4-3-8-17(18)15-24-21-12-6-5-10-20(19)21;/h3-6,8-12,16,23H,7,13-15H2,1-2H3;1H/b19-11-;
InChIKeyLKTQMMPXVYFKID-XHFAFUTOSA-N
XLogP4.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.97
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;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
3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride
CID 85037521
1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-methylamino]propan-2-yl decanoate
CID 4060469
(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
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
3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
CID 5052964
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
1-(4H-thiochromeno[4,3-b]pyrrol-1-yl)propan-2-ol
CID 19036598

Frequently Asked Questions

What is the IUPAC name of 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride (CID 15945011) is 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride is CC(O)CN(C)CC/C=C1/c2ccccc2CSc2ccccc21.Cl.
What is the InChIKey of 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride?
The InChIKey is LKTQMMPXVYFKID-XHFAFUTOSA-N. The full InChI is InChI=1S/C21H25NOS.ClH/c1-16(23)14-22(2)13-7-11-19-18-9-4-3-8-17(18)15-24-21-12-6-5-10-20(19)21;/h3-6,8-12,16,23H,7,13-15H2,1-2H3;1H/b19-11-;.
What are the key properties of 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride?
1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride has a molecular weight of 375.97 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 15945011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).