2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H20N4O2S — CID 53326627

IUPAC2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H20N4O2S/c1-12-10-25(11-22-12)16-7-5-15(9-17(16)27-4)6-8-18-23-20(26)19-13(2)14(3)28-21(19)24-18/h5-11H,1-4H3,(H,23,24,26)/b8-6+
InChIKeyXMBIEFVGYZWGIM-SOFGYWHQSA-N
MW392.48 g/mol
LogP4.27
Rot. Bonds4

About 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 53326627) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID53326627
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H20N4O2S/c1-12-10-25(11-22-12)16-7-5-15(9-17(16)27-4)6-8-18-23-20(26)19-13(2)14(3)28-21(19)24-18/h5-11H,1-4H3,(H,23,24,26)/b8-6+
InChIKeyXMBIEFVGYZWGIM-SOFGYWHQSA-N
XLogP4.27
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 53326627) is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1cc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XMBIEFVGYZWGIM-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-12-10-25(11-22-12)16-7-5-15(9-17(16)27-4)6-8-18-23-20(26)19-13(2)14(3)28-21(19)24-18/h5-11H,1-4H3,(H,23,24,26)/b8-6+.
What are the key properties of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 392.48 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53326627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).