3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid

C11H9IN2O3S — CID 66342646

IUPAC3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1ncn(Cc2ccsc2C(=O)O)c(=O)c1I
InChIInChI=1S/C11H9IN2O3S/c1-6-8(12)10(15)14(5-13-6)4-7-2-3-18-9(7)11(16)17/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyJWCYMHICZHUTDV-UHFFFAOYSA-N
MW376.18 g/mol
LogP1.96
Rot. Bonds3

About 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid

3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 66342646) has the molecular formula C11H9IN2O3S and a molecular weight of 376.18 g/mol. Its IUPAC name is 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID66342646
Molecular FormulaC11H9IN2O3S
Molecular Weight376.18 g/mol
Exact Mass375.94
IUPAC Name3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1ncn(Cc2ccsc2C(=O)O)c(=O)c1I
InChIInChI=1S/C11H9IN2O3S/c1-6-8(12)10(15)14(5-13-6)4-7-2-3-18-9(7)11(16)17/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyJWCYMHICZHUTDV-UHFFFAOYSA-N
XLogP1.96
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 66342646) is 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is Cc1ncn(Cc2ccsc2C(=O)O)c(=O)c1I.
What is the InChIKey of 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is JWCYMHICZHUTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O3S/c1-6-8(12)10(15)14(5-13-6)4-7-2-3-18-9(7)11(16)17/h2-3,5H,4H2,1H3,(H,16,17).
What are the key properties of 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 376.18 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 66342646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).