6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one

C15H11N3O2S — CID 162354866

IUPAC6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(C(=O)/C=C/c3ccccn3)nc2s1
InChIInChI=1S/C15H11N3O2S/c1-9-8-11-14(20)17-13(18-15(11)21-9)12(19)6-5-10-4-2-3-7-16-10/h2-8H,1H3,(H,17,18,20)/b6-5+
InChIKeyWCIGWDCZXPJLAR-AATRIKPKSA-N
MW297.34 g/mol
LogP2.58
Rot. Bonds3

About 6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 162354866) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID162354866
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(C(=O)/C=C/c3ccccn3)nc2s1
InChIInChI=1S/C15H11N3O2S/c1-9-8-11-14(20)17-13(18-15(11)21-9)12(19)6-5-10-4-2-3-7-16-10/h2-8H,1H3,(H,17,18,20)/b6-5+
InChIKeyWCIGWDCZXPJLAR-AATRIKPKSA-N
XLogP2.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 162354866) is 6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)[nH]c(C(=O)/C=C/c3ccccn3)nc2s1.
What is the InChIKey of 6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WCIGWDCZXPJLAR-AATRIKPKSA-N. The full InChI is InChI=1S/C15H11N3O2S/c1-9-8-11-14(20)17-13(18-15(11)21-9)12(19)6-5-10-4-2-3-7-16-10/h2-8H,1H3,(H,17,18,20)/b6-5+.
What are the key properties of 6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 297.34 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162354866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).