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

C16H13N5OS — CID 146127564

IUPAC5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(/C=C/c3ccc4c(c3)nnn4C)[nH]c(=O)c12
InChIInChI=1S/C16H13N5OS/c1-9-8-23-16-14(9)15(22)17-13(18-16)6-4-10-3-5-12-11(7-10)19-20-21(12)2/h3-8H,1-2H3,(H,17,18,22)/b6-4+
InChIKeyWZVFVCIXSCYKIN-GQCTYLIASA-N
MW323.38 g/mol
LogP2.75
Rot. Bonds2

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

5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 146127564) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID146127564
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(/C=C/c3ccc4c(c3)nnn4C)[nH]c(=O)c12
InChIInChI=1S/C16H13N5OS/c1-9-8-23-16-14(9)15(22)17-13(18-16)6-4-10-3-5-12-11(7-10)19-20-21(12)2/h3-8H,1-2H3,(H,17,18,22)/b6-4+
InChIKeyWZVFVCIXSCYKIN-GQCTYLIASA-N
XLogP2.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 146130112
5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 146090273
5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154804997
2-[2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 91941675
2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86798875
2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 139019579
5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126806517
6-[(E)-2-(3-bromo-4-methylphenyl)ethenyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137216362
5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 146108407
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 134093392
5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 13492244
5-thiophen-2-yl-2-[(E)-2-thiophen-3-ylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 6217988

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 146127564) is 5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(/C=C/c3ccc4c(c3)nnn4C)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WZVFVCIXSCYKIN-GQCTYLIASA-N. The full InChI is InChI=1S/C16H13N5OS/c1-9-8-23-16-14(9)15(22)17-13(18-16)6-4-10-3-5-12-11(7-10)19-20-21(12)2/h3-8H,1-2H3,(H,17,18,22)/b6-4+.
What are the key properties of 5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 323.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146127564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).