ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate

C17H16N4O3S — CID 102410512

IUPACethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(N)nc2c(c1-c1ccccc1)c(=O)[nH]c(=S)n2C
InChIInChI=1S/C17H16N4O3S/c1-3-24-16(23)11-10(9-7-5-4-6-8-9)12-14(19-13(11)18)21(2)17(25)20-15(12)22/h4-8H,3H2,1-2H3,(H2,18,19)(H,20,22,25)
InChIKeyZEFWNIYLUNOENI-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.42
Rot. Bonds3

About ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 102410512) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID102410512
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Nameethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(N)nc2c(c1-c1ccccc1)c(=O)[nH]c(=S)n2C
InChIInChI=1S/C17H16N4O3S/c1-3-24-16(23)11-10(9-7-5-4-6-8-9)12-14(19-13(11)18)21(2)17(25)20-15(12)22/h4-8H,3H2,1-2H3,(H2,18,19)(H,20,22,25)
InChIKeyZEFWNIYLUNOENI-UHFFFAOYSA-N
XLogP2.42
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-methyl-2,4-dioxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 70822166
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
3-O-ethyl 5-O-methyl 2-amino-6-methyl-4-(4-methylphenyl)pyridine-3,5-dicarboxylate
CID 71208997
ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 135495590
CID 154709525
CID 154709525
ethyl 1-ethyl-2,4-dioxo-7-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 9467715
ethyl 7-amino-5-oxo-2-phenyl-4H-[1,3]oxazolo[5,4-b]pyridine-6-carboxylate
CID 122370906
ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 159064158

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate (CID 102410512) is ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(N)nc2c(c1-c1ccccc1)c(=O)[nH]c(=S)n2C.
What is the InChIKey of ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZEFWNIYLUNOENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-3-24-16(23)11-10(9-7-5-4-6-8-9)12-14(19-13(11)18)21(2)17(25)20-15(12)22/h4-8H,3H2,1-2H3,(H2,18,19)(H,20,22,25).
What are the key properties of ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 356.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-1-methyl-4-oxo-5-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 102410512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).