ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate

C18H23N3O5S — CID 95098090

IUPACethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)N1N=C(C(=O)N2CCCC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H23N3O5S/c1-3-13(18(23)26-4-2)21-14-9-5-6-10-15(14)27(24,25)16(19-21)17(22)20-11-7-8-12-20/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m1/s1
InChIKeyYJPGZGNFWLYLGE-CYBMUJFWSA-N
MW393.47 g/mol
LogP1.56
Rot. Bonds5

About ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate

ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate (PubChem CID 95098090) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
PubChem CID95098090
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Nameethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)N1N=C(C(=O)N2CCCC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H23N3O5S/c1-3-13(18(23)26-4-2)21-14-9-5-6-10-15(14)27(24,25)16(19-21)17(22)20-11-7-8-12-20/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m1/s1
InChIKeyYJPGZGNFWLYLGE-CYBMUJFWSA-N
XLogP1.56
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The IUPAC name of ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate (CID 95098090) is ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The canonical SMILES for ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate is CCOC(=O)[C@@H](CC)N1N=C(C(=O)N2CCCC2)S(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The InChIKey is YJPGZGNFWLYLGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-3-13(18(23)26-4-2)21-14-9-5-6-10-15(14)27(24,25)16(19-21)17(22)20-11-7-8-12-20/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate has a molecular weight of 393.47 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate is sourced from PubChem (CID 95098090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).