2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione

C15H9N3O2S2 — CID 18123811

IUPAC2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1ncnc2ccsc12
InChIInChI=1S/C15H9N3O2S2/c19-14-9-3-1-2-4-10(9)15(20)18(14)8-22-13-12-11(5-6-21-12)16-7-17-13/h1-7H,8H2
InChIKeyJHSKOHISYGUHIJ-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.04
Rot. Bonds3

About 2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione

2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione (PubChem CID 18123811) has the molecular formula C15H9N3O2S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione
PubChem CID18123811
Molecular FormulaC15H9N3O2S2
Molecular Weight327.39 g/mol
Exact Mass327.01
IUPAC Name2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1ncnc2ccsc12
InChIInChI=1S/C15H9N3O2S2/c19-14-9-3-1-2-4-10(9)15(20)18(14)8-22-13-12-11(5-6-21-12)16-7-17-13/h1-7H,8H2
InChIKeyJHSKOHISYGUHIJ-UHFFFAOYSA-N
XLogP3.04
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetic acid
CID 43236106
1-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)piperidin-2-one
CID 75501124
1-(4-methylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34256425
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 24669189
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione
CID 4826571
N-(3-methylbutan-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46661730
1-[4-(difluoromethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34245392
1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 18123998
N-(3-bromophenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34244719
1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 18123886
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 24559078
N-(2-cyanoethyl)-N-methyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34246658

Frequently Asked Questions

What is the IUPAC name of 2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione (CID 18123811) is 2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1ncnc2ccsc12.
What is the InChIKey of 2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione?
The InChIKey is JHSKOHISYGUHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S2/c19-14-9-3-1-2-4-10(9)15(20)18(14)8-22-13-12-11(5-6-21-12)16-7-17-13/h1-7H,8H2.
What are the key properties of 2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione?
2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione has a molecular weight of 327.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 18123811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).