ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate

C18H18N4O5S — CID 6976275

IUPACethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(S[C@H](C(C)=O)C(=O)OCC)c1ccccc12
InChIInChI=1S/C18H18N4O5S/c1-4-26-17(24)13-15-19-16(28-14(10(3)23)18(25)27-5-2)11-8-6-7-9-12(11)22(15)21-20-13/h6-9,14H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyXLOMUNIUPWCNIR-CQSZACIVSA-N
MW402.43 g/mol
LogP2.07
Rot. Bonds7

About ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 6976275) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID6976275
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Nameethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(S[C@H](C(C)=O)C(=O)OCC)c1ccccc12
InChIInChI=1S/C18H18N4O5S/c1-4-26-17(24)13-15-19-16(28-14(10(3)23)18(25)27-5-2)11-8-6-7-9-12(11)22(15)21-20-13/h6-9,14H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyXLOMUNIUPWCNIR-CQSZACIVSA-N
XLogP2.07
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate with MolForge

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Related Compounds

CID 2816166
CID 2816166
CID 2816171
CID 2816171
CID 2816379
CID 2816379
CID 2816167
CID 2816167
CID 2816168
CID 2816168
CID 2816377
CID 2816377
CID 2816380
CID 2816380
CID 2816376
CID 2816376
CID 2816436
CID 2816436
CID 374754
CID 374754
CID 1817166
CID 1817166
CID 102188838
CID 102188838

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate (CID 6976275) is ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate is CCOC(=O)c1nnn2c1nc(S[C@H](C(C)=O)C(=O)OCC)c1ccccc12.
What is the InChIKey of ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is XLOMUNIUPWCNIR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-4-26-17(24)13-15-19-16(28-14(10(3)23)18(25)27-5-2)11-8-6-7-9-12(11)22(15)21-20-13/h6-9,14H,4-5H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-1-ethoxy-1,3-dioxobutan-2-yl]sulfanyltriazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 6976275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).