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

C19H19N3O3S — CID 29096665

IUPACmethyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccccc3)nc21
InChIInChI=1S/C19H19N3O3S/c1-3-4-10-22-16-15(17(23)21-19(22)26)13(18(24)25-2)11-14(20-16)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,21,23,26)
InChIKeyTXOHPPLSPSJMLE-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.71
Rot. Bonds5

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

methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 29096665) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID29096665
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccccc3)nc21
InChIInChI=1S/C19H19N3O3S/c1-3-4-10-22-16-15(17(23)21-19(22)26)13(18(24)25-2)11-14(20-16)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,21,23,26)
InChIKeyTXOHPPLSPSJMLE-UHFFFAOYSA-N
XLogP3.71
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (CID 29096665) is methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is CCCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccccc3)nc21.
What is the InChIKey of methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is TXOHPPLSPSJMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-4-10-22-16-15(17(23)21-19(22)26)13(18(24)25-2)11-14(20-16)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,21,23,26).
What are the key properties of methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-4-oxo-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 29096665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).