methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate

C17H22N2O4S — CID 134695150

IUPACmethyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCOC(=O)C1=C(N)C2(CCCCC2)N(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-23-16(20)14-15(18)17(10-6-3-7-11-17)19(24(14,21)22)12-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12,18H2,1H3
InChIKeyCYXAWPJUQXZEFX-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.88
Rot. Bonds3

About methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate

methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate (PubChem CID 134695150) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate
PubChem CID134695150
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCOC(=O)C1=C(N)C2(CCCCC2)N(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-23-16(20)14-15(18)17(10-6-3-7-11-17)19(24(14,21)22)12-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12,18H2,1H3
InChIKeyCYXAWPJUQXZEFX-UHFFFAOYSA-N
XLogP1.88
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
The IUPAC name of methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate (CID 134695150) is methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate is COC(=O)C1=C(N)C2(CCCCC2)N(Cc2ccccc2)S1(=O)=O.
What is the InChIKey of methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
The InChIKey is CYXAWPJUQXZEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-23-16(20)14-15(18)17(10-6-3-7-11-17)19(24(14,21)22)12-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12,18H2,1H3.
What are the key properties of methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate?
methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-benzyl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-ene-3-carboxylate is sourced from PubChem (CID 134695150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).