2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

C7H7IN2O3S — CID 114573955

IUPAC2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc[nH]c(=O)c1I)C(=O)O
InChIInChI=1S/C7H7IN2O3S/c1-3(7(12)13)14-6-4(8)5(11)9-2-10-6/h2-3H,1H3,(H,12,13)(H,9,10,11)
InChIKeyDNPOMUDOIYIHQC-UHFFFAOYSA-N
MW326.12 g/mol
LogP0.94
Rot. Bonds3

About 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573955) has the molecular formula C7H7IN2O3S and a molecular weight of 326.12 g/mol. Its IUPAC name is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573955
Molecular FormulaC7H7IN2O3S
Molecular Weight326.12 g/mol
Exact Mass325.92
IUPAC Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc[nH]c(=O)c1I)C(=O)O
InChIInChI=1S/C7H7IN2O3S/c1-3(7(12)13)14-6-4(8)5(11)9-2-10-6/h2-3H,1H3,(H,12,13)(H,9,10,11)
InChIKeyDNPOMUDOIYIHQC-UHFFFAOYSA-N
XLogP0.94
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355059
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355350
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573937
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573940
3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573944
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573945
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573947
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573950
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573954
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573956
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573965
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574068

Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573955) is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CC(Sc1nc[nH]c(=O)c1I)C(=O)O.
What is the InChIKey of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is DNPOMUDOIYIHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O3S/c1-3(7(12)13)14-6-4(8)5(11)9-2-10-6/h2-3H,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 326.12 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114573955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).