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

C21H22N2O3S — CID 19808701

IUPAC2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione
SMILESCCN(CC)CCN1C(=O)c2cc(C)c3sc4ccc(O)cc4c3c2C1=O
InChIInChI=1S/C21H22N2O3S/c1-4-22(5-2)8-9-23-20(25)15-10-12(3)19-17(18(15)21(23)26)14-11-13(24)6-7-16(14)27-19/h6-7,10-11,24H,4-5,8-9H2,1-3H3
InChIKeyHXTYPUOCCBEZJZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.01
Rot. Bonds5

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

2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione (PubChem CID 19808701) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione
PubChem CID19808701
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione
SMILESCCN(CC)CCN1C(=O)c2cc(C)c3sc4ccc(O)cc4c3c2C1=O
InChIInChI=1S/C21H22N2O3S/c1-4-22(5-2)8-9-23-20(25)15-10-12(3)19-17(18(15)21(23)26)14-11-13(24)6-7-16(14)27-19/h6-7,10-11,24H,4-5,8-9H2,1-3H3
InChIKeyHXTYPUOCCBEZJZ-UHFFFAOYSA-N
XLogP4.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.01
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-(dimethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione;hydrochloride
CID 19808781
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
CID 19808811
2-[2-(dimethylamino)ethyl]-5-ethoxy-9-hydroxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride
CID 19808810
2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16645408
2-[2-(diethylamino)ethyl]-4-methylpyrrolo[3,4-c]quinoline-1,3-dione
CID 15154348
10-[2-(diethylamino)ethyl]-3-hydroxy-7-methoxythiochromeno[3,2-b]indol-11-one
CID 166436188
4-[2-(diethylamino)ethyl]-9-hydroxy-21-oxa-4-aza-14-azoniapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,14,16,18-octaene-3,5-dione
CID 123890478
5-cyclobutyl-2-[2-(dimethylamino)ethyl]-9-hydroxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione
CID 19808768
2-[2-[ethyl(methyl)amino]ethyl]-9-methoxy-5-methyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride
CID 19808771
11-[2-(diethylamino)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 59507237
2-heptyl-4,6-dihydroxyisoindole-1,3-dione
CID 132502949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione?
The IUPAC name of 2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione (CID 19808701) is 2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione is CCN(CC)CCN1C(=O)c2cc(C)c3sc4ccc(O)cc4c3c2C1=O.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione?
The InChIKey is HXTYPUOCCBEZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-22(5-2)8-9-23-20(25)15-10-12(3)19-17(18(15)21(23)26)14-11-13(24)6-7-16(14)27-19/h6-7,10-11,24H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione?
2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione has a molecular weight of 382.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-9-hydroxy-5-methyl-[1]benzothiolo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 19808701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).