2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride

C19H19ClN2O3S — CID 19808781

IUPAC2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride
SMILESCc1cc2c(c3c1sc1ccc(O)cc13)C(=O)N(CCN(C)C)C2=O.Cl
InChIInChI=1S/C19H18N2O3S.ClH/c1-10-8-13-16(19(24)21(18(13)23)7-6-20(2)3)15-12-9-11(22)4-5-14(12)25-17(10)15;/h4-5,8-9,22H,6-7H2,1-3H3;1H
InChIKeyJFBRRWMEEXLYOY-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.65
Rot. Bonds3

About 2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride

2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride (PubChem CID 19808781) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride
PubChem CID19808781
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride
SMILESCc1cc2c(c3c1sc1ccc(O)cc13)C(=O)N(CCN(C)C)C2=O.Cl
InChIInChI=1S/C19H18N2O3S.ClH/c1-10-8-13-16(19(24)21(18(13)23)7-6-20(2)3)15-12-9-11(22)4-5-14(12)25-17(10)15;/h4-5,8-9,22H,6-7H2,1-3H3;1H
InChIKeyJFBRRWMEEXLYOY-UHFFFAOYSA-N
XLogP3.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione
CID 19808701
2-[2-(dimethylamino)ethyl]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione
CID 6481890
2-[2-(dimethylamino)ethyl]-5-ethoxy-9-hydroxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride
CID 19808810
2-[2-(dimethylamino)ethyl]-5-ethoxy-9-hydroxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione
CID 19808811
5-cyclobutyl-2-[2-(dimethylamino)ethyl]-9-hydroxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione
CID 19808768
6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride
CID 72712013
2-[2-(dimethylamino)ethyl]-9-methoxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride
CID 19808807
2-[2-(dimethylamino)ethyl]-5-methyl-6-(2-trimethylsilylethoxymethyl)pyrrolo[3,4-c]carbazole-1,3-dione
CID 6538848
5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione
CID 66686492
10-(dimethylamino)-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10570585
10-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 11724386
2-[2-[ethyl(methyl)amino]ethyl]-9-methoxy-5-methyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride
CID 19808771

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride (CID 19808781) is 2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride is Cc1cc2c(c3c1sc1ccc(O)cc13)C(=O)N(CCN(C)C)C2=O.Cl.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride?
The InChIKey is JFBRRWMEEXLYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S.ClH/c1-10-8-13-16(19(24)21(18(13)23)7-6-20(2)3)15-12-9-11(22)4-5-14(12)25-17(10)15;/h4-5,8-9,22H,6-7H2,1-3H3;1H.
What are the key properties of 2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride?
2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride has a molecular weight of 390.89 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 19808781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).