2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C14H10I2N2O2S — CID 137064460

IUPAC2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(-c3cc(I)c(O)c(I)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C14H10I2N2O2S/c1-5-6(2)21-14-10(5)13(20)17-12(18-14)7-3-8(15)11(19)9(16)4-7/h3-4,19H,1-2H3,(H,17,18,20)
InChIKeyXAWICTNPDCBOJL-UHFFFAOYSA-N
MW524.12 g/mol
LogP4.18
Rot. Bonds1

About 2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 137064460) has the molecular formula C14H10I2N2O2S and a molecular weight of 524.12 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID137064460
Molecular FormulaC14H10I2N2O2S
Molecular Weight524.12 g/mol
Exact Mass523.86
IUPAC Name2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(-c3cc(I)c(O)c(I)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C14H10I2N2O2S/c1-5-6(2)21-14-10(5)13(20)17-12(18-14)7-3-8(15)11(19)9(16)4-7/h3-4,19H,1-2H3,(H,17,18,20)
InChIKeyXAWICTNPDCBOJL-UHFFFAOYSA-N
XLogP4.18
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.12
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1116711
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 142673136
2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 100991747
5-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 135567026
5-ethyl-2-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47141897
2-(2-aminoethylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146468
5-but-2-en-2-yl-6-methyl-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 123172321
6-isocyano-5-methyl-2-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 58727424
2-[(3-hydroxyphenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 104590614
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 137064460) is 2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(-c3cc(I)c(O)c(I)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XAWICTNPDCBOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10I2N2O2S/c1-5-6(2)21-14-10(5)13(20)17-12(18-14)7-3-8(15)11(19)9(16)4-7/h3-4,19H,1-2H3,(H,17,18,20).
What are the key properties of 2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 524.12 g/mol, XLogP of 4.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137064460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).