2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C12H9IN2O3S — CID 62403288

IUPAC2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1-c1cccc(I)c1
InChIInChI=1S/C12H9IN2O3S/c13-8-2-1-3-9(6-8)15-5-4-10(16)14-12(15)19-7-11(17)18/h1-6H,7H2,(H,17,18)
InChIKeyDAQYZDZOUWNPCZ-UHFFFAOYSA-N
MW388.19 g/mol
LogP2.01
Rot. Bonds4

About 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62403288) has the molecular formula C12H9IN2O3S and a molecular weight of 388.19 g/mol. Its IUPAC name is 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62403288
Molecular FormulaC12H9IN2O3S
Molecular Weight388.19 g/mol
Exact Mass387.94
IUPAC Name2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1-c1cccc(I)c1
InChIInChI=1S/C12H9IN2O3S/c13-8-2-1-3-9(6-8)15-5-4-10(16)14-12(15)19-7-11(17)18/h1-6H,7H2,(H,17,18)
InChIKeyDAQYZDZOUWNPCZ-UHFFFAOYSA-N
XLogP2.01
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62403288) is 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(=O)ccn1-c1cccc(I)c1.
What is the InChIKey of 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is DAQYZDZOUWNPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O3S/c13-8-2-1-3-9(6-8)15-5-4-10(16)14-12(15)19-7-11(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 388.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62403288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).