4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile

C17H15N3O2S — CID 35380492

IUPAC4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
SMILESCCc1cc2c(=O)n(CCOc3ccc(C#N)cc3)cnc2s1
InChIInChI=1S/C17H15N3O2S/c1-2-14-9-15-16(23-14)19-11-20(17(15)21)7-8-22-13-5-3-12(10-18)4-6-13/h3-6,9,11H,2,7-8H2,1H3
InChIKeyDPJLSWYZTPJCBC-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.97
Rot. Bonds5

About 4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile

4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile (PubChem CID 35380492) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
PubChem CID35380492
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
SMILESCCc1cc2c(=O)n(CCOc3ccc(C#N)cc3)cnc2s1
InChIInChI=1S/C17H15N3O2S/c1-2-14-9-15-16(23-14)19-11-20(17(15)21)7-8-22-13-5-3-12(10-18)4-6-13/h3-6,9,11H,2,7-8H2,1H3
InChIKeyDPJLSWYZTPJCBC-UHFFFAOYSA-N
XLogP2.97
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile (CID 35380492) is 4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile is CCc1cc2c(=O)n(CCOc3ccc(C#N)cc3)cnc2s1.
What is the InChIKey of 4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile?
The InChIKey is DPJLSWYZTPJCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-2-14-9-15-16(23-14)19-11-20(17(15)21)7-8-22-13-5-3-12(10-18)4-6-13/h3-6,9,11H,2,7-8H2,1H3.
What are the key properties of 4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile?
4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile has a molecular weight of 325.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile is sourced from PubChem (CID 35380492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).