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

C20H18N4O2S — CID 53325274

IUPAC2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=C/c2nc3scc(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H18N4O2S/c1-12-10-27-20-18(12)19(25)22-17(23-20)7-5-14-4-6-15(16(8-14)26-3)24-9-13(2)21-11-24/h4-11H,1-3H3,(H,22,23,25)/b7-5+
InChIKeyLUGNTHCVMDLTQG-FNORWQNLSA-N
MW378.46 g/mol
LogP3.97
Rot. Bonds4

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

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 53325274) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID53325274
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=C/c2nc3scc(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H18N4O2S/c1-12-10-27-20-18(12)19(25)22-17(23-20)7-5-14-4-6-15(16(8-14)26-3)24-9-13(2)21-11-24/h4-11H,1-3H3,(H,22,23,25)/b7-5+
InChIKeyLUGNTHCVMDLTQG-FNORWQNLSA-N
XLogP3.97
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-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-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 53325274) is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-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-methyl-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-methyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1cc(/C=C/c2nc3scc(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-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LUGNTHCVMDLTQG-FNORWQNLSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-10-27-20-18(12)19(25)22-17(23-20)7-5-14-4-6-15(16(8-14)26-3)24-9-13(2)21-11-24/h4-11H,1-3H3,(H,22,23,25)/b7-5+.
What are the key properties of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 378.46 g/mol, XLogP of 3.97, 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-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53325274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).