2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H16N2O3S — CID 28868003

IUPAC2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C16H16N2O3S/c1-8-9(2)22-16-13(8)15(19)17-14(18-16)10-5-6-11(20-3)12(7-10)21-4/h5-7H,1-4H3,(H,17,18,19)
InChIKeyIXNIDWAELHBKKR-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.29
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868003) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868003
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C16H16N2O3S/c1-8-9(2)22-16-13(8)15(19)17-14(18-16)10-5-6-11(20-3)12(7-10)21-4/h5-7H,1-4H3,(H,17,18,19)
InChIKeyIXNIDWAELHBKKR-UHFFFAOYSA-N
XLogP3.29
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868003) is 2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IXNIDWAELHBKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-8-9(2)22-16-13(8)15(19)17-14(18-16)10-5-6-11(20-3)12(7-10)21-4/h5-7H,1-4H3,(H,17,18,19).
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 316.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).