3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C18H16N4O3S — CID 8594341

IUPAC3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C18H16N4O3S/c1-18(2)17(25)20-12-5-3-4-6-13(12)22(18)14(23)9-21-10-19-15-11(16(21)24)7-8-26-15/h3-8,10H,9H2,1-2H3,(H,20,25)
InChIKeyWZKVDYAVSQSKLQ-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.22
Rot. Bonds2

About 3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 8594341) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID8594341
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C18H16N4O3S/c1-18(2)17(25)20-12-5-3-4-6-13(12)22(18)14(23)9-21-10-19-15-11(16(21)24)7-8-26-15/h3-8,10H,9H2,1-2H3,(H,20,25)
InChIKeyWZKVDYAVSQSKLQ-UHFFFAOYSA-N
XLogP2.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 8594341) is 3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of 3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WZKVDYAVSQSKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-18(2)17(25)20-12-5-3-4-6-13(12)22(18)14(23)9-21-10-19-15-11(16(21)24)7-8-26-15/h3-8,10H,9H2,1-2H3,(H,20,25).
What are the key properties of 3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 368.42 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8594341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).