2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C20H15N5O5S — CID 135427623

IUPAC2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCOc1cccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C20H15N5O5S/c1-30-15-4-2-3-12(9-15)18-16(10-21)19(27)24-20(23-18)31-11-17(26)22-13-5-7-14(8-6-13)25(28)29/h2-9H,11H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyVZQGOJYNWVCAKC-UHFFFAOYSA-N
MW437.44 g/mol
LogP2.96
Rot. Bonds7

About 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 135427623) has the molecular formula C20H15N5O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID135427623
Molecular FormulaC20H15N5O5S
Molecular Weight437.44 g/mol
Exact Mass437.08
IUPAC Name2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCOc1cccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C20H15N5O5S/c1-30-15-4-2-3-12(9-15)18-16(10-21)19(27)24-20(23-18)31-11-17(26)22-13-5-7-14(8-6-13)25(28)29/h2-9H,11H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyVZQGOJYNWVCAKC-UHFFFAOYSA-N
XLogP2.96
TPSA151.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 135427623) is 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1cccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)c1.
What is the InChIKey of 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is VZQGOJYNWVCAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O5S/c1-30-15-4-2-3-12(9-15)18-16(10-21)19(27)24-20(23-18)31-11-17(26)22-13-5-7-14(8-6-13)25(28)29/h2-9H,11H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 437.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 135427623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).