4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C17H16IN3O3S — CID 168589244

IUPAC4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESC=CCOc1c(I)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OCC
InChIInChI=1S/C17H16IN3O3S/c1-4-6-24-15-12(18)7-10(8-13(15)23-5-2)14-11(9-19)16(22)21-17(20-14)25-3/h4,7-8H,1,5-6H2,2-3H3,(H,20,21,22)
InChIKeyFMFLFLPHNMIVGO-UHFFFAOYSA-N
MW469.30 g/mol
LogP3.60
Rot. Bonds7

About 4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589244) has the molecular formula C17H16IN3O3S and a molecular weight of 469.30 g/mol. Its IUPAC name is 4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589244
Molecular FormulaC17H16IN3O3S
Molecular Weight469.30 g/mol
Exact Mass469.00
IUPAC Name4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESC=CCOc1c(I)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OCC
InChIInChI=1S/C17H16IN3O3S/c1-4-6-24-15-12(18)7-10(8-13(15)23-5-2)14-11(9-19)16(22)21-17(20-14)25-3/h4,7-8H,1,5-6H2,2-3H3,(H,20,21,22)
InChIKeyFMFLFLPHNMIVGO-UHFFFAOYSA-N
XLogP3.60
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589244) is 4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is C=CCOc1c(I)cc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OCC.
What is the InChIKey of 4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FMFLFLPHNMIVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O3S/c1-4-6-24-15-12(18)7-10(8-13(15)23-5-2)14-11(9-19)16(22)21-17(20-14)25-3/h4,7-8H,1,5-6H2,2-3H3,(H,20,21,22).
What are the key properties of 4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 469.30 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).