(3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

C16H20N2O4S — CID 7939646

IUPAC(3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCC(=O)C(C)(C)C)c(=O)c2c1C
InChIInChI=1S/C16H20N2O4S/c1-9-10(2)23-14-13(9)15(21)18(8-17-14)6-12(20)22-7-11(19)16(3,4)5/h8H,6-7H2,1-5H3
InChIKeyQOLJHCFDMOLPJM-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.23
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

(3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 7939646) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID7939646
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCC(=O)C(C)(C)C)c(=O)c2c1C
InChIInChI=1S/C16H20N2O4S/c1-9-10(2)23-14-13(9)15(21)18(8-17-14)6-12(20)22-7-11(19)16(3,4)5/h8H,6-7H2,1-5H3
InChIKeyQOLJHCFDMOLPJM-UHFFFAOYSA-N
XLogP2.23
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate with MolForge

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904979
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
[2-oxo-2-(propylamino)ethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905002
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905039
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904973
[2-(4-methylanilino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939681
[2-(3-methylbutylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904983
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905021
butan-2-yl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 47588749
(4-tert-butylcyclohexyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747564
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904993
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905012

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (CID 7939646) is (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is Cc1sc2ncn(CC(=O)OCC(=O)C(C)(C)C)c(=O)c2c1C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is QOLJHCFDMOLPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-9-10(2)23-14-13(9)15(21)18(8-17-14)6-12(20)22-7-11(19)16(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
(3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 336.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 7939646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).