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

C16H14N2O3S2 — CID 146090273

IUPAC5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(/C=C/c3ccc(S(C)(=O)=O)cc3)[nH]c(=O)c12
InChIInChI=1S/C16H14N2O3S2/c1-10-9-22-16-14(10)15(19)17-13(18-16)8-5-11-3-6-12(7-4-11)23(2,20)21/h3-9H,1-2H3,(H,17,18,19)/b8-5+
InChIKeyNILBXFIVIJZUSW-VMPITWQZSA-N
MW346.43 g/mol
LogP2.87
Rot. Bonds3

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

5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 146090273) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID146090273
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(/C=C/c3ccc(S(C)(=O)=O)cc3)[nH]c(=O)c12
InChIInChI=1S/C16H14N2O3S2/c1-10-9-22-16-14(10)15(19)17-13(18-16)8-5-11-3-6-12(7-4-11)23(2,20)21/h3-9H,1-2H3,(H,17,18,19)/b8-5+
InChIKeyNILBXFIVIJZUSW-VMPITWQZSA-N
XLogP2.87
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 146090273) is 5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(/C=C/c3ccc(S(C)(=O)=O)cc3)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NILBXFIVIJZUSW-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-10-9-22-16-14(10)15(19)17-13(18-16)8-5-11-3-6-12(7-4-11)23(2,20)21/h3-9H,1-2H3,(H,17,18,19)/b8-5+.
What are the key properties of 5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 346.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146090273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).