2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione

C18H15N3O2S2 — CID 1190211

IUPAC2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione
SMILESCc1sc2ncnc(SCCN3C(=O)c4ccccc4C3=O)c2c1C
InChIInChI=1S/C18H15N3O2S2/c1-10-11(2)25-16-14(10)15(19-9-20-16)24-8-7-21-17(22)12-5-3-4-6-13(12)18(21)23/h3-6,9H,7-8H2,1-2H3
InChIKeyIULIJNPJIHNABD-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.70
Rot. Bonds4

About 2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione

2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione (PubChem CID 1190211) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione
PubChem CID1190211
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione
SMILESCc1sc2ncnc(SCCN3C(=O)c4ccccc4C3=O)c2c1C
InChIInChI=1S/C18H15N3O2S2/c1-10-11(2)25-16-14(10)15(19-9-20-16)24-8-7-21-17(22)12-5-3-4-6-13(12)18(21)23/h3-6,9H,7-8H2,1-2H3
InChIKeyIULIJNPJIHNABD-UHFFFAOYSA-N
XLogP3.70
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione (CID 1190211) is 2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione is Cc1sc2ncnc(SCCN3C(=O)c4ccccc4C3=O)c2c1C.
What is the InChIKey of 2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione?
The InChIKey is IULIJNPJIHNABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S2/c1-10-11(2)25-16-14(10)15(19-9-20-16)24-8-7-21-17(22)12-5-3-4-6-13(12)18(21)23/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione?
2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione has a molecular weight of 369.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 1190211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).