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

C16H17N5O2S — CID 146108407

IUPAC5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(/C=C/c3cn(CC4CCCO4)nn3)[nH]c(=O)c12
InChIInChI=1S/C16H17N5O2S/c1-10-9-24-16-14(10)15(22)17-13(18-16)5-4-11-7-21(20-19-11)8-12-3-2-6-23-12/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,17,18,22)/b5-4+
InChIKeyHOPLGXWLUBRILR-SNAWJCMRSA-N
MW343.41 g/mol
LogP2.23
Rot. Bonds4

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

5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 146108407) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID146108407
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(/C=C/c3cn(CC4CCCO4)nn3)[nH]c(=O)c12
InChIInChI=1S/C16H17N5O2S/c1-10-9-24-16-14(10)15(22)17-13(18-16)5-4-11-7-21(20-19-11)8-12-3-2-6-23-12/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,17,18,22)/b5-4+
InChIKeyHOPLGXWLUBRILR-SNAWJCMRSA-N
XLogP2.23
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(E)-2-(1-cyclobutylpyrazol-4-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 139019579
2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86798875
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
CID 94815064
5-methyl-2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 146127564
(2Z,5Z)-2-[2-(furan-2-yl)-2-oxoethylidene]-5-[[1-(oxolan-2-ylmethyl)triazol-4-yl]methylidene]-1,3-thiazolidin-4-one
CID 166359535
[1-[[(2S)-oxolan-2-yl]methyl]triazol-4-yl]methanamine
CID 94339475
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
CID 171110711
N-methyl-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]methanamine
CID 66214826
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
4-[(4-methoxyphenoxy)methyl]-1-(oxolan-2-ylmethyl)triazole
CID 56935415
N-methyl-1-[[(2S)-oxolan-2-yl]methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
CID 95708149
2-[(3R)-1-(cyclobutylmethyl)-5-oxopyrrolidin-3-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 97227888

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 146108407) is 5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(/C=C/c3cn(CC4CCCO4)nn3)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HOPLGXWLUBRILR-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-10-9-24-16-14(10)15(22)17-13(18-16)5-4-11-7-21(20-19-11)8-12-3-2-6-23-12/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,17,18,22)/b5-4+.
What are the key properties of 5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 343.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-2-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146108407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).