N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C18H14N4O3S — CID 135441555

IUPACN-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESN#Cc1c(-c2ccco2)nc(SCC(=O)NCc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H14N4O3S/c19-9-13-16(14-7-4-8-25-14)21-18(22-17(13)24)26-11-15(23)20-10-12-5-2-1-3-6-12/h1-8H,10-11H2,(H,20,23)(H,21,22,24)
InChIKeyKZXMQMHNZWKUMP-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.31
Rot. Bonds6

About N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135441555) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135441555
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC NameN-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESN#Cc1c(-c2ccco2)nc(SCC(=O)NCc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H14N4O3S/c19-9-13-16(14-7-4-8-25-14)21-18(22-17(13)24)26-11-15(23)20-10-12-5-2-1-3-6-12/h1-8H,10-11H2,(H,20,23)(H,21,22,24)
InChIKeyKZXMQMHNZWKUMP-UHFFFAOYSA-N
XLogP2.31
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 135552441
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135895055
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 135877342
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714745
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135620228
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-4-oxo-1,3-thiazol-2-yl)acetamide
CID 135541339
N-[(4-fluorophenyl)methyl]-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylacetamide
CID 46679609
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135455188

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135441555) is N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is N#Cc1c(-c2ccco2)nc(SCC(=O)NCc2ccccc2)[nH]c1=O.
What is the InChIKey of N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is KZXMQMHNZWKUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c19-9-13-16(14-7-4-8-25-14)21-18(22-17(13)24)26-11-15(23)20-10-12-5-2-1-3-6-12/h1-8H,10-11H2,(H,20,23)(H,21,22,24).
What are the key properties of N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 366.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135441555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).