2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione

C15H9N3O3S — CID 84818744

IUPAC2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc2c(=O)[nH]cnc2s1
InChIInChI=1S/C15H9N3O3S/c19-12-11-5-8(22-13(11)17-7-16-12)6-18-14(20)9-3-1-2-4-10(9)15(18)21/h1-5,7H,6H2,(H,16,17,19)
InChIKeyONTROMAEOALAIG-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.78
Rot. Bonds2

About 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione

2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione (PubChem CID 84818744) has the molecular formula C15H9N3O3S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione
PubChem CID84818744
Molecular FormulaC15H9N3O3S
Molecular Weight311.32 g/mol
Exact Mass311.04
IUPAC Name2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc2c(=O)[nH]cnc2s1
InChIInChI=1S/C15H9N3O3S/c19-12-11-5-8(22-13(11)17-7-16-12)6-18-14(20)9-3-1-2-4-10(9)15(18)21/h1-5,7H,6H2,(H,16,17,19)
InChIKeyONTROMAEOALAIG-UHFFFAOYSA-N
XLogP1.78
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione (CID 84818744) is 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc2c(=O)[nH]cnc2s1.
What is the InChIKey of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione?
The InChIKey is ONTROMAEOALAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3S/c19-12-11-5-8(22-13(11)17-7-16-12)6-18-14(20)9-3-1-2-4-10(9)15(18)21/h1-5,7H,6H2,(H,16,17,19).
What are the key properties of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione?
2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione has a molecular weight of 311.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 84818744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).