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

C12H13N3O3S — CID 46318405

IUPACmethyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(C)nc21
InChIInChI=1S/C12H13N3O3S/c1-4-15-9-8(10(16)14-12(15)19)7(11(17)18-3)5-6(2)13-9/h5H,4H2,1-3H3,(H,14,16,19)
InChIKeyKVMUIGQADKLLJJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.57
Rot. Bonds2

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

methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 46318405) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID46318405
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Namemethyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(C)nc21
InChIInChI=1S/C12H13N3O3S/c1-4-15-9-8(10(16)14-12(15)19)7(11(17)18-3)5-6(2)13-9/h5H,4H2,1-3H3,(H,14,16,19)
InChIKeyKVMUIGQADKLLJJ-UHFFFAOYSA-N
XLogP1.57
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.57
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-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate (CID 46318405) is methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is CCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(C)nc21.
What is the InChIKey of methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is KVMUIGQADKLLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-4-15-9-8(10(16)14-12(15)19)7(11(17)18-3)5-6(2)13-9/h5H,4H2,1-3H3,(H,14,16,19).
What are the key properties of methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 46318405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).