2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione

C25H19N3O3S2 — CID 1039296

IUPAC2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione
SMILESC=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C25H19N3O3S2/c1-2-12-28-24(31)19-15-20(16-8-4-3-5-9-16)33-21(19)26-25(28)32-14-13-27-22(29)17-10-6-7-11-18(17)23(27)30/h2-11,15H,1,12-14H2
InChIKeyZXJNKAINZSBBMN-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.70
Rot. Bonds7

About 2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione

2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione (PubChem CID 1039296) has the molecular formula C25H19N3O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione
PubChem CID1039296
Molecular FormulaC25H19N3O3S2
Molecular Weight473.58 g/mol
Exact Mass473.09
IUPAC Name2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione
SMILESC=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C25H19N3O3S2/c1-2-12-28-24(31)19-15-20(16-8-4-3-5-9-16)33-21(19)26-25(28)32-14-13-27-22(29)17-10-6-7-11-18(17)23(27)30/h2-11,15H,1,12-14H2
InChIKeyZXJNKAINZSBBMN-UHFFFAOYSA-N
XLogP4.70
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione (CID 1039296) is 2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione is C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione?
The InChIKey is ZXJNKAINZSBBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S2/c1-2-12-28-24(31)19-15-20(16-8-4-3-5-9-16)33-21(19)26-25(28)32-14-13-27-22(29)17-10-6-7-11-18(17)23(27)30/h2-11,15H,1,12-14H2.
What are the key properties of 2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione?
2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione has a molecular weight of 473.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 1039296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).