5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C7H5IN2OS2 — CID 73012862

IUPAC5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSc1nc2scc(I)c2c(=O)[nH]1
InChIInChI=1S/C7H5IN2OS2/c1-12-7-9-5(11)4-3(8)2-13-6(4)10-7/h2H,1H3,(H,9,10,11)
InChIKeyFQGQJTIBDXPPKV-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.31
Rot. Bonds1

About 5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 73012862) has the molecular formula C7H5IN2OS2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID73012862
Molecular FormulaC7H5IN2OS2
Molecular Weight324.17 g/mol
Exact Mass323.89
IUPAC Name5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSc1nc2scc(I)c2c(=O)[nH]1
InChIInChI=1S/C7H5IN2OS2/c1-12-7-9-5(11)4-3(8)2-13-6(4)10-7/h2H,1H3,(H,9,10,11)
InChIKeyFQGQJTIBDXPPKV-UHFFFAOYSA-N
XLogP2.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
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 5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 73012862) is 5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is CSc1nc2scc(I)c2c(=O)[nH]1.
What is the InChIKey of 5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FQGQJTIBDXPPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN2OS2/c1-12-7-9-5(11)4-3(8)2-13-6(4)10-7/h2H,1H3,(H,9,10,11).
What are the key properties of 5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 324.17 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 73012862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).