3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one

C11H11IN2OS — CID 66307823

IUPAC3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCc1ccc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C11H11IN2OS/c1-2-8-3-4-9(16-8)6-14-7-13-5-10(12)11(14)15/h3-5,7H,2,6H2,1H3
InChIKeyJTUSPQQPCNCCPK-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.52
Rot. Bonds3

About 3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one

3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 66307823) has the molecular formula C11H11IN2OS and a molecular weight of 346.19 g/mol. Its IUPAC name is 3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID66307823
Molecular FormulaC11H11IN2OS
Molecular Weight346.19 g/mol
Exact Mass345.96
IUPAC Name3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCc1ccc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C11H11IN2OS/c1-2-8-3-4-9(16-8)6-14-7-13-5-10(12)11(14)15/h3-5,7H,2,6H2,1H3
InChIKeyJTUSPQQPCNCCPK-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one (CID 66307823) is 3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one is CCc1ccc(Cn2cncc(I)c2=O)s1.
What is the InChIKey of 3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is JTUSPQQPCNCCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2OS/c1-2-8-3-4-9(16-8)6-14-7-13-5-10(12)11(14)15/h3-5,7H,2,6H2,1H3.
What are the key properties of 3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one?
3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 346.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66307823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).