methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate

C20H15N3O4S — CID 29091513

IUPACmethyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccco2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1
InChIInChI=1S/C20H15N3O4S/c1-11-5-3-6-12(9-11)23-17-16(18(24)22-20(23)28)13(19(25)26-2)10-14(21-17)15-7-4-8-27-15/h3-10H,1-2H3,(H,22,24,28)
InChIKeyLJMQUVTVODKYAD-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.80
Rot. Bonds3

About methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate

methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 29091513) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID29091513
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Namemethyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccco2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1
InChIInChI=1S/C20H15N3O4S/c1-11-5-3-6-12(9-11)23-17-16(18(24)22-20(23)28)13(19(25)26-2)10-14(21-17)15-7-4-8-27-15/h3-10H,1-2H3,(H,22,24,28)
InChIKeyLJMQUVTVODKYAD-UHFFFAOYSA-N
XLogP3.80
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

7-cyclopropyl-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 29091486
methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 44823585
methyl 7-(furan-2-yl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 4804029
methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29096665
methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29090475
methyl 3-cyclopropyl-1-(4-fluorophenyl)-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 25247958
methyl 2-(furan-2-yl)-5-methylbenzoate
CID 168524395
methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 44823703
methyl 1-(3-methoxypropyl)-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 44823661
methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 46318405
methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 44822075
methyl 7-(1-ethylpyrazol-3-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29091468

Frequently Asked Questions

What is the IUPAC name of methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (CID 29091513) is methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(-c2ccco2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1.
What is the InChIKey of methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is LJMQUVTVODKYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-11-5-3-6-12(9-11)23-17-16(18(24)22-20(23)28)13(19(25)26-2)10-14(21-17)15-7-4-8-27-15/h3-10H,1-2H3,(H,22,24,28).
What are the key properties of methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 29091513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).