6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one

C16H12N2O2S — CID 162354847

IUPAC6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(/C=C/C(=O)c3ccccc3)nc2s1
InChIInChI=1S/C16H12N2O2S/c1-10-9-12-15(20)17-14(18-16(12)21-10)8-7-13(19)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18,20)/b8-7+
InChIKeyICUCQDADJGOXBU-BQYQJAHWSA-N
MW296.35 g/mol
LogP3.19
Rot. Bonds3

About 6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 162354847) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID162354847
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(/C=C/C(=O)c3ccccc3)nc2s1
InChIInChI=1S/C16H12N2O2S/c1-10-9-12-15(20)17-14(18-16(12)21-10)8-7-13(19)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18,20)/b8-7+
InChIKeyICUCQDADJGOXBU-BQYQJAHWSA-N
XLogP3.19
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.19
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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Related Compounds

2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 162354857
6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 162354862
6-methyl-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 162354866
2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 162354844
2-benzhydryl-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82096845
methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate
CID 136732083
2-(1-hydroxyethyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 166120129
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
3-(1H-imidazol-2-yl)-1-phenylprop-2-en-1-one
CID 57095346
(E)-3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)prop-2-enoic acid
CID 177042284
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid
CID 82147496

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 162354847) is 6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)[nH]c(/C=C/C(=O)c3ccccc3)nc2s1.
What is the InChIKey of 6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ICUCQDADJGOXBU-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-10-9-12-15(20)17-14(18-16(12)21-10)8-7-13(19)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18,20)/b8-7+.
What are the key properties of 6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 296.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162354847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).