2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione

C18H15N3O3S — CID 18202999

IUPAC2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione
SMILESCCc1cc2c(=O)n(CCN3C(=O)c4ccccc4C3=O)cnc2s1
InChIInChI=1S/C18H15N3O3S/c1-2-11-9-14-15(25-11)19-10-20(16(14)22)7-8-21-17(23)12-5-3-4-6-13(12)18(21)24/h3-6,9-10H,2,7-8H2,1H3
InChIKeyOYZALNFLGKYNKC-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.32
Rot. Bonds4

About 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione

2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 18202999) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione
PubChem CID18202999
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione
SMILESCCc1cc2c(=O)n(CCN3C(=O)c4ccccc4C3=O)cnc2s1
InChIInChI=1S/C18H15N3O3S/c1-2-11-9-14-15(25-11)19-10-20(16(14)22)7-8-21-17(23)12-5-3-4-6-13(12)18(21)24/h3-6,9-10H,2,7-8H2,1H3
InChIKeyOYZALNFLGKYNKC-UHFFFAOYSA-N
XLogP2.32
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione (CID 18202999) is 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione is CCc1cc2c(=O)n(CCN3C(=O)c4ccccc4C3=O)cnc2s1.
What is the InChIKey of 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is OYZALNFLGKYNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-2-11-9-14-15(25-11)19-10-20(16(14)22)7-8-21-17(23)12-5-3-4-6-13(12)18(21)24/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione?
2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 353.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 18202999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).