ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate

C15H13N3O3S — CID 11449878

IUPACethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cn2c(=O)[nH]c(=S)[nH]c12
InChIInChI=1S/C15H13N3O3S/c1-2-21-13(19)11-10(9-6-4-3-5-7-9)8-18-12(11)16-14(22)17-15(18)20/h3-8H,2H2,1H3,(H2,16,17,20,22)
InChIKeyFVLYQPFMLLLQAH-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.53
Rot. Bonds3

About ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate

ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate (PubChem CID 11449878) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
PubChem CID11449878
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Nameethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cn2c(=O)[nH]c(=S)[nH]c12
InChIInChI=1S/C15H13N3O3S/c1-2-21-13(19)11-10(9-6-4-3-5-7-9)8-18-12(11)16-14(22)17-15(18)20/h3-8H,2H2,1H3,(H2,16,17,20,22)
InChIKeyFVLYQPFMLLLQAH-UHFFFAOYSA-N
XLogP2.53
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 135563860
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
ethyl 2-methyl-4-phenyl-1-pyrrol-1-ylpyrrole-3-carboxylate
CID 67945560
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-amino-4-phenyl-1H-pyrrole-3-carboxylate
CID 2763622
ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
CID 136721353
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate (CID 11449878) is ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate is CCOC(=O)c1c(-c2ccccc2)cn2c(=O)[nH]c(=S)[nH]c12.
What is the InChIKey of ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The InChIKey is FVLYQPFMLLLQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-2-21-13(19)11-10(9-6-4-3-5-7-9)8-18-12(11)16-14(22)17-15(18)20/h3-8H,2H2,1H3,(H2,16,17,20,22).
What are the key properties of ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 11449878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).