2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H13N3OS — CID 146130112

IUPAC2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(/C=C/c3ccc4cnccc4c3)[nH]c(=O)c12
InChIInChI=1S/C18H13N3OS/c1-11-10-23-18-16(11)17(22)20-15(21-18)5-3-12-2-4-14-9-19-7-6-13(14)8-12/h2-10H,1H3,(H,20,21,22)/b5-3+
InChIKeyZKHAKBUOKUDDFA-HWKANZROSA-N
MW319.39 g/mol
LogP4.01
Rot. Bonds2

About 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 146130112) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID146130112
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(/C=C/c3ccc4cnccc4c3)[nH]c(=O)c12
InChIInChI=1S/C18H13N3OS/c1-11-10-23-18-16(11)17(22)20-15(21-18)5-3-12-2-4-14-9-19-7-6-13(14)8-12/h2-10H,1H3,(H,20,21,22)/b5-3+
InChIKeyZKHAKBUOKUDDFA-HWKANZROSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 146090273
5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 146127564
2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86798875
2-[2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 91941675
5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154804997
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
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 134093392
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
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-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 13492244
deuterio(isoquinolin-6-yl)methanone
CID 154715410

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 146130112) is 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(/C=C/c3ccc4cnccc4c3)[nH]c(=O)c12.
What is the InChIKey of 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZKHAKBUOKUDDFA-HWKANZROSA-N. The full InChI is InChI=1S/C18H13N3OS/c1-11-10-23-18-16(11)17(22)20-15(21-18)5-3-12-2-4-14-9-19-7-6-13(14)8-12/h2-10H,1H3,(H,20,21,22)/b5-3+.
What are the key properties of 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 319.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-isoquinolin-6-ylethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146130112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).