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

C16H14N2OS — CID 13492244

IUPAC5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(/C=C/c3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14N2OS/c1-10-11(2)20-16-14(10)15(19)17-13(18-16)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18,19)/b9-8+
InChIKeyFZZBQCPYUMANDD-CMDGGOBGSA-N
MW282.37 g/mol
LogP3.77
Rot. Bonds2

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

5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 13492244) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID13492244
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(/C=C/c3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14N2OS/c1-10-11(2)20-16-14(10)15(19)17-13(18-16)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18,19)/b9-8+
InChIKeyFZZBQCPYUMANDD-CMDGGOBGSA-N
XLogP3.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8001496
5,6-dimethyl-2-[(E)-2-naphthalen-1-ylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8853237
2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602148
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766629
5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602178
2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602139
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602142
5-methyl-4-oxo-2-[(E)-2-pyridin-2-ylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71304771
2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602147
methyl 5-methyl-4-oxo-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586661
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 134093392
ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3367628

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 13492244) is 5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(/C=C/c3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FZZBQCPYUMANDD-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-10-11(2)20-16-14(10)15(19)17-13(18-16)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18,19)/b9-8+.
What are the key properties of 5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 282.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 13492244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).