3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride

C19H22ClNO2S — CID 139809082

IUPAC3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride
SMILESCN(C)CC1=C(c2cccc(O)c2)c2ccccc2S(=O)CC1.Cl
InChIInChI=1S/C19H21NO2S.ClH/c1-20(2)13-15-10-11-23(22)18-9-4-3-8-17(18)19(15)14-6-5-7-16(21)12-14;/h3-9,12,21H,10-11,13H2,1-2H3;1H
InChIKeyXIERJHSTJVMCSF-UHFFFAOYSA-N
MW363.91 g/mol
LogP3.69
Rot. Bonds3

About 3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride

3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride (PubChem CID 139809082) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride
PubChem CID139809082
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride
SMILESCN(C)CC1=C(c2cccc(O)c2)c2ccccc2S(=O)CC1.Cl
InChIInChI=1S/C19H21NO2S.ClH/c1-20(2)13-15-10-11-23(22)18-9-4-3-8-17(18)19(15)14-6-5-7-16(21)12-14;/h3-9,12,21H,10-11,13H2,1-2H3;1H
InChIKeyXIERJHSTJVMCSF-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride
CID 19360496
4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride
CID 19367714
3-[2-[(dimethylamino)methyl]-7-(2-phenylethyl)-3,4-dihydronaphthalen-1-yl]phenol;hydrochloride
CID 19360482
3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol
CID 19367693
3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol
CID 19367726
2-(3-hydroxyphenyl)-N,N-dimethylbenzamide
CID 39746103
3-[3-[(dimethylamino)methyl]-6-methoxy-2,2-dimethylchromen-4-yl]phenol;hydrochloride
CID 19367701
3-[2-[10-[2-(3-hydroxyphenyl)phenyl]-9,10-dimethylanthracen-9-yl]phenyl]phenol
CID 134212470
3-[6-[(dimethylamino)methyl]-3-methylcyclohexen-1-yl]phenol;hydrochloride
CID 18974514
3-(2,3-diethylphenyl)phenol
CID 101302379
1-[6-(4-chlorophenyl)-1-phenyl-3,4-dihydronaphthalen-2-yl]-N,N-dimethylmethanamine
CID 57048109
3-[(Z)-3-(dimethylamino)-2-methyl-1-(4-phenylphenyl)prop-1-enyl]phenol;hydrochloride
CID 70255161

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride?
The IUPAC name of 3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride (CID 139809082) is 3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride is CN(C)CC1=C(c2cccc(O)c2)c2ccccc2S(=O)CC1.Cl.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride?
The InChIKey is XIERJHSTJVMCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S.ClH/c1-20(2)13-15-10-11-23(22)18-9-4-3-8-17(18)19(15)14-6-5-7-16(21)12-14;/h3-9,12,21H,10-11,13H2,1-2H3;1H.
What are the key properties of 3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride?
3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride has a molecular weight of 363.91 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride is sourced from PubChem (CID 139809082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).