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

C16H11FN2O2S — CID 162354844

IUPAC2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(C(=O)/C=C/c3ccc(F)cc3)nc2s1
InChIInChI=1S/C16H11FN2O2S/c1-9-8-12-15(21)18-14(19-16(12)22-9)13(20)7-4-10-2-5-11(17)6-3-10/h2-8H,1H3,(H,18,19,21)/b7-4+
InChIKeyFYXKKUPTZJXJQK-QPJJXVBHSA-N
MW314.34 g/mol
LogP3.33
Rot. Bonds3

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

2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 162354844) has the molecular formula C16H11FN2O2S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID162354844
Molecular FormulaC16H11FN2O2S
Molecular Weight314.34 g/mol
Exact Mass314.05
IUPAC Name2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(C(=O)/C=C/c3ccc(F)cc3)nc2s1
InChIInChI=1S/C16H11FN2O2S/c1-9-8-12-15(21)18-14(19-16(12)22-9)13(20)7-4-10-2-5-11(17)6-3-10/h2-8H,1H3,(H,18,19,21)/b7-4+
InChIKeyFYXKKUPTZJXJQK-QPJJXVBHSA-N
XLogP3.33
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 162354844) is 2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)[nH]c(C(=O)/C=C/c3ccc(F)cc3)nc2s1.
What is the InChIKey of 2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FYXKKUPTZJXJQK-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11FN2O2S/c1-9-8-12-15(21)18-14(19-16(12)22-9)13(20)7-4-10-2-5-11(17)6-3-10/h2-8H,1H3,(H,18,19,21)/b7-4+.
What are the key properties of 2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 314.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162354844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).