ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate

C18H19N3O4S — CID 2381470

IUPACethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3cccs3)nc21
InChIInChI=1S/C18H19N3O4S/c1-3-5-8-21-15-14(16(22)20-18(21)24)11(17(23)25-4-2)10-12(19-15)13-7-6-9-26-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,22,24)
InChIKeyYBKQPUJZLKPUBQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.79
Rot. Bonds6

About ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 2381470) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID2381470
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Nameethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3cccs3)nc21
InChIInChI=1S/C18H19N3O4S/c1-3-5-8-21-15-14(16(22)20-18(21)24)11(17(23)25-4-2)10-12(19-15)13-7-6-9-26-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,22,24)
InChIKeyYBKQPUJZLKPUBQ-UHFFFAOYSA-N
XLogP2.79
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate (CID 2381470) is ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3cccs3)nc21.
What is the InChIKey of ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is YBKQPUJZLKPUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-5-8-21-15-14(16(22)20-18(21)24)11(17(23)25-4-2)10-12(19-15)13-7-6-9-26-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,22,24).
What are the key properties of ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-2,4-dioxo-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 2381470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).