3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C20H22N2O2S — CID 8594583

IUPAC3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc(C(=O)Cn2cnc3sccc3c2=O)c(C(C)C)c1
InChIInChI=1S/C20H22N2O2S/c1-12(2)14-5-6-15(17(9-14)13(3)4)18(23)10-22-11-21-19-16(20(22)24)7-8-25-19/h5-9,11-13H,10H2,1-4H3
InChIKeyNOLWAKLAIRUUIH-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.59
Rot. Bonds5

About 3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 8594583) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID8594583
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc(C(=O)Cn2cnc3sccc3c2=O)c(C(C)C)c1
InChIInChI=1S/C20H22N2O2S/c1-12(2)14-5-6-15(17(9-14)13(3)4)18(23)10-22-11-21-19-16(20(22)24)7-8-25-19/h5-9,11-13H,10H2,1-4H3
InChIKeyNOLWAKLAIRUUIH-UHFFFAOYSA-N
XLogP4.59
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 8594583) is 3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is CC(C)c1ccc(C(=O)Cn2cnc3sccc3c2=O)c(C(C)C)c1.
What is the InChIKey of 3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NOLWAKLAIRUUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-12(2)14-5-6-15(17(9-14)13(3)4)18(23)10-22-11-21-19-16(20(22)24)7-8-25-19/h5-9,11-13H,10H2,1-4H3.
What are the key properties of 3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 354.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8594583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).