ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

C13H17N3O3S — CID 70615701

IUPACethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CN(CC)c2[nH]c(C)nc(=S)c2C1=O
InChIInChI=1S/C13H17N3O3S/c1-4-16-6-8(13(18)19-5-2)10(17)9-11(16)14-7(3)15-12(9)20/h8H,4-6H2,1-3H3,(H,14,15,20)
InChIKeyIVVMFIOIWPUHDU-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.65
Rot. Bonds3

About ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 70615701) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID70615701
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nameethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CN(CC)c2[nH]c(C)nc(=S)c2C1=O
InChIInChI=1S/C13H17N3O3S/c1-4-16-6-8(13(18)19-5-2)10(17)9-11(16)14-7(3)15-12(9)20/h8H,4-6H2,1-3H3,(H,14,15,20)
InChIKeyIVVMFIOIWPUHDU-UHFFFAOYSA-N
XLogP1.65
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 92529908
ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate
CID 7462628
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 8-benzyl-4-chloro-2-methylsulfanyl-5-oxo-6,7-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 59506448
ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 23185823
ethyl 5-chloro-1-heptan-4-yl-7-methyl-4-oxo-2,3-dihydro-1,6-naphthyridine-3-carboxylate
CID 11451439
ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate
CID 22402933
aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate
CID 22756835
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 23185798
ethyl 7-chloro-1-cyclopropyl-6-fluoro-5-(hydroxymethyl)-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylate
CID 15739396
ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133056682

Frequently Asked Questions

What is the IUPAC name of ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 70615701) is ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1CN(CC)c2[nH]c(C)nc(=S)c2C1=O.
What is the InChIKey of ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IVVMFIOIWPUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-4-16-6-8(13(18)19-5-2)10(17)9-11(16)14-7(3)15-12(9)20/h8H,4-6H2,1-3H3,(H,14,15,20).
What are the key properties of ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 70615701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).