3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one

C14H18N2O2S — CID 18203001

IUPAC3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC(=O)C(C)(C)C)cnc2s1
InChIInChI=1S/C14H18N2O2S/c1-5-9-6-10-12(19-9)15-8-16(13(10)18)7-11(17)14(2,3)4/h6,8H,5,7H2,1-4H3
InChIKeyRMSUBZOZDGGCTR-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.64
Rot. Bonds3

About 3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one

3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 18203001) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID18203001
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC(=O)C(C)(C)C)cnc2s1
InChIInChI=1S/C14H18N2O2S/c1-5-9-6-10-12(19-9)15-8-16(13(10)18)7-11(17)14(2,3)4/h6,8H,5,7H2,1-4H3
InChIKeyRMSUBZOZDGGCTR-UHFFFAOYSA-N
XLogP2.64
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 18203001) is 3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CC(=O)C(C)(C)C)cnc2s1.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is RMSUBZOZDGGCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-5-9-6-10-12(19-9)15-8-16(13(10)18)7-11(17)14(2,3)4/h6,8H,5,7H2,1-4H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 278.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18203001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).