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

C19H19N3O4S — CID 44823585

IUPACmethyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OC)c2)nc2c1c(=O)[nH]c(=S)n2C(C)C
InChIInChI=1S/C19H19N3O4S/c1-10(2)22-16-15(17(23)21-19(22)27)13(18(24)26-4)9-14(20-16)11-6-5-7-12(8-11)25-3/h5-10H,1-4H3,(H,21,23,27)
InChIKeyOMWOEPFINIEVOO-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.50
Rot. Bonds4

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

methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 44823585) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID44823585
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OC)c2)nc2c1c(=O)[nH]c(=S)n2C(C)C
InChIInChI=1S/C19H19N3O4S/c1-10(2)22-16-15(17(23)21-19(22)27)13(18(24)26-4)9-14(20-16)11-6-5-7-12(8-11)25-3/h5-10H,1-4H3,(H,21,23,27)
InChIKeyOMWOEPFINIEVOO-UHFFFAOYSA-N
XLogP3.50
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 1-cyclopropyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29090475
methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29096665
methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 44822075
methyl 1-ethyl-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 19585703
5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29091431
methyl 7-(furan-2-yl)-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29091513
1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090468
methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29096443
methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 44823703
methyl 2-ethyl-6-(3-methoxyphenyl)pyridine-3-carboxylate
CID 134280348
1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 44823626
methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 4827614

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (CID 44823585) is methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(-c2cccc(OC)c2)nc2c1c(=O)[nH]c(=S)n2C(C)C.
What is the InChIKey of methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is OMWOEPFINIEVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-10(2)22-16-15(17(23)21-19(22)27)13(18(24)26-4)9-14(20-16)11-6-5-7-12(8-11)25-3/h5-10H,1-4H3,(H,21,23,27).
What are the key properties of methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 44823585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).