2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione

C19H16N4O3S — CID 21000367

IUPAC2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1nnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H16N4O3S/c24-17-11-5-1-2-6-12(11)18(25)22(17)9-10-23-19(26)15-13-7-3-4-8-14(13)27-16(15)20-21-23/h1-2,5-6H,3-4,7-10H2
InChIKeyGEQNFEOPQOFDEF-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.03
Rot. Bonds3

About 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione

2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 21000367) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione
PubChem CID21000367
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1nnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H16N4O3S/c24-17-11-5-1-2-6-12(11)18(25)22(17)9-10-23-19(26)15-13-7-3-4-8-14(13)27-16(15)20-21-23/h1-2,5-6H,3-4,7-10H2
InChIKeyGEQNFEOPQOFDEF-UHFFFAOYSA-N
XLogP2.03
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4996058
2-[2-[(3-amino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 134115592
2-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 1183174
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
CID 1179008
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate
CID 4105727
3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 937062
4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate
CID 4150973
3-(2-oxo-2-thiophen-2-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 7540776
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2491339
2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 42975121
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7453878
ethyl 2-(3-oxo-8-thia-4,5,6-triazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)acetate
CID 57341693

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione (CID 21000367) is 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1nnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is GEQNFEOPQOFDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c24-17-11-5-1-2-6-12(11)18(25)22(17)9-10-23-19(26)15-13-7-3-4-8-14(13)27-16(15)20-21-23/h1-2,5-6H,3-4,7-10H2.
What are the key properties of 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione?
2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 380.43 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 21000367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).