[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate

C18H13N3O5S — CID 168589741

IUPAC[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccco1
InChIInChI=1S/C18H13N3O5S/c1-24-14-8-10(15-11(9-19)16(22)21-18(20-15)27-2)5-6-12(14)26-17(23)13-4-3-7-25-13/h3-8H,1-2H3,(H,20,21,22)
InChIKeyZXLZFEXDBHXSJD-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.85
Rot. Bonds5

About [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate

[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 168589741) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate
PubChem CID168589741
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccco1
InChIInChI=1S/C18H13N3O5S/c1-24-14-8-10(15-11(9-19)16(22)21-18(20-15)27-2)5-6-12(14)26-17(23)13-4-3-7-25-13/h3-8H,1-2H3,(H,20,21,22)
InChIKeyZXLZFEXDBHXSJD-UHFFFAOYSA-N
XLogP2.85
TPSA118.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate
CID 168589613
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 168587858
2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetamide
CID 168587737
methyl 2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetate
CID 168589932
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027
4-[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590024
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590243
4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589752
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate
CID 168589144
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787

Frequently Asked Questions

What is the IUPAC name of [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate (CID 168589741) is [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate is COc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is ZXLZFEXDBHXSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c1-24-14-8-10(15-11(9-19)16(22)21-18(20-15)27-2)5-6-12(14)26-17(23)13-4-3-7-25-13/h3-8H,1-2H3,(H,20,21,22).
What are the key properties of [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate?
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 383.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 168589741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).