2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione

C25H18FN3O3S2 — CID 982879

IUPAC2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESC=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C25H18FN3O3S2/c1-2-11-29-24(32)20-19(15-7-9-16(26)10-8-15)14-34-21(20)27-25(29)33-13-12-28-22(30)17-5-3-4-6-18(17)23(28)31/h2-10,14H,1,11-13H2
InChIKeyXXKRYZJWSRMHQC-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.84
Rot. Bonds7

About 2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione

2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione (PubChem CID 982879) has the molecular formula C25H18FN3O3S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione
PubChem CID982879
Molecular FormulaC25H18FN3O3S2
Molecular Weight491.57 g/mol
Exact Mass491.08
IUPAC Name2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione
SMILESC=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C25H18FN3O3S2/c1-2-11-29-24(32)20-19(15-7-9-16(26)10-8-15)14-34-21(20)27-25(29)33-13-12-28-22(30)17-5-3-4-6-18(17)23(28)31/h2-10,14H,1,11-13H2
InChIKeyXXKRYZJWSRMHQC-UHFFFAOYSA-N
XLogP4.84
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.84
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-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione (CID 982879) is 2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione is C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione?
The InChIKey is XXKRYZJWSRMHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3S2/c1-2-11-29-24(32)20-19(15-7-9-16(26)10-8-15)14-34-21(20)27-25(29)33-13-12-28-22(30)17-5-3-4-6-18(17)23(28)31/h2-10,14H,1,11-13H2.
What are the key properties of 2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione?
2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione has a molecular weight of 491.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 982879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).