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

C10H7IN2O3S — CID 66309052

IUPAC3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1cncc(I)c1=O
InChIInChI=1S/C10H7IN2O3S/c11-7-3-12-5-13(9(7)14)4-6-1-2-17-8(6)10(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyGXWMXIBZCACEKV-UHFFFAOYSA-N
MW362.15 g/mol
LogP1.66
Rot. Bonds3

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

3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 66309052) has the molecular formula C10H7IN2O3S and a molecular weight of 362.15 g/mol. Its IUPAC name is 3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID66309052
Molecular FormulaC10H7IN2O3S
Molecular Weight362.15 g/mol
Exact Mass361.92
IUPAC Name3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1cncc(I)c1=O
InChIInChI=1S/C10H7IN2O3S/c11-7-3-12-5-13(9(7)14)4-6-1-2-17-8(6)10(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyGXWMXIBZCACEKV-UHFFFAOYSA-N
XLogP1.66
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 51.66
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-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 66309052) is 3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1Cn1cncc(I)c1=O.
What is the InChIKey of 3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is GXWMXIBZCACEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN2O3S/c11-7-3-12-5-13(9(7)14)4-6-1-2-17-8(6)10(15)16/h1-3,5H,4H2,(H,15,16).
What are the key properties of 3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 362.15 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodo-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 66309052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).