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

C16H12N2O2S — CID 162354862

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

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

6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 162354862) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID162354862
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(C(=O)/C=C/c3ccccc3)nc2s1
InChIInChI=1S/C16H12N2O2S/c1-10-9-12-15(20)17-14(18-16(12)21-10)13(19)8-7-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18,20)/b8-7+
InChIKeyYTNCHTRXFBZNDG-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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 162354862) is 6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)[nH]c(C(=O)/C=C/c3ccccc3)nc2s1.
What is the InChIKey of 6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YTNCHTRXFBZNDG-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-10-9-12-15(20)17-14(18-16(12)21-10)13(19)8-7-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18,20)/b8-7+.
What are the key properties of 6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-2-[(E)-3-phenylprop-2-enoyl]-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-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162354862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).