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

C18H15N3O3S — CID 29090475

IUPACmethyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)nc2c1c(=O)[nH]c(=S)n2C1CC1
InChIInChI=1S/C18H15N3O3S/c1-24-17(23)12-9-13(10-5-3-2-4-6-10)19-15-14(12)16(22)20-18(25)21(15)11-7-8-11/h2-6,9,11H,7-8H2,1H3,(H,20,22,25)
InChIKeyQNRVBCRPCIWBGJ-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.24
Rot. Bonds3

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

methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 29090475) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID29090475
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Namemethyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)nc2c1c(=O)[nH]c(=S)n2C1CC1
InChIInChI=1S/C18H15N3O3S/c1-24-17(23)12-9-13(10-5-3-2-4-6-10)19-15-14(12)16(22)20-18(25)21(15)11-7-8-11/h2-6,9,11H,7-8H2,1H3,(H,20,22,25)
InChIKeyQNRVBCRPCIWBGJ-UHFFFAOYSA-N
XLogP3.24
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29096665
methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 44823585
1-cyclopropyl-5-(difluoromethyl)-7-(4-fluorophenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090355
1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090323
methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 44822075
methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29096443
1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 19614170
methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 44823703
ethyl 1-ethyl-2,4-dioxo-7-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 9467715
methyl 1-(2-methoxyethyl)-7-(4-methylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 4804067
methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29091513
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 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (CID 29090475) is methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(-c2ccccc2)nc2c1c(=O)[nH]c(=S)n2C1CC1.
What is the InChIKey of methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is QNRVBCRPCIWBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-24-17(23)12-9-13(10-5-3-2-4-6-10)19-15-14(12)16(22)20-18(25)21(15)11-7-8-11/h2-6,9,11H,7-8H2,1H3,(H,20,22,25).
What are the key properties of methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 29090475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).