3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride

C17H22ClNS2 — CID 3078839

IUPAC3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCC1c2ccccc2CSc2sccc21.Cl
InChIInChI=1S/C17H21NS2.ClH/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17;/h3-4,6-7,9,11,15H,5,8,10,12H2,1-2H3;1H
InChIKeyDRKVQINDLQZHIT-UHFFFAOYSA-N
MW339.96 g/mol
LogP5.25
Rot. Bonds4

About 3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride

3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 3078839) has the molecular formula C17H22ClNS2 and a molecular weight of 339.96 g/mol. Its IUPAC name is 3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID3078839
Molecular FormulaC17H22ClNS2
Molecular Weight339.96 g/mol
Exact Mass339.09
IUPAC Name3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCC1c2ccccc2CSc2sccc21.Cl
InChIInChI=1S/C17H21NS2.ClH/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17;/h3-4,6-7,9,11,15H,5,8,10,12H2,1-2H3;1H
InChIKeyDRKVQINDLQZHIT-UHFFFAOYSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.96
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride (CID 3078839) is 3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCC1c2ccccc2CSc2sccc21.Cl.
What is the InChIKey of 3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is DRKVQINDLQZHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS2.ClH/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17;/h3-4,6-7,9,11,15H,5,8,10,12H2,1-2H3;1H.
What are the key properties of 3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 339.96 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 3078839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).