ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate

C19H25N3O6S — CID 95098106

IUPACethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)N1N=C(C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C19H25N3O6S/c1-4-14(19(24)28-5-2)22-15-12-13(3)6-7-16(15)29(25,26)17(20-22)18(23)21-8-10-27-11-9-21/h6-7,12,14H,4-5,8-11H2,1-3H3/t14-/m1/s1
InChIKeyWTBDKLBKFFBUEI-CQSZACIVSA-N
MW423.49 g/mol
LogP1.10
Rot. Bonds5

About ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate

ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate (PubChem CID 95098106) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
PubChem CID95098106
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Nameethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)N1N=C(C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C19H25N3O6S/c1-4-14(19(24)28-5-2)22-15-12-13(3)6-7-16(15)29(25,26)17(20-22)18(23)21-8-10-27-11-9-21/h6-7,12,14H,4-5,8-11H2,1-3H3/t14-/m1/s1
InChIKeyWTBDKLBKFFBUEI-CQSZACIVSA-N
XLogP1.10
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate with MolForge

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Related Compounds

ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098102
ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098090
ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 51364557
[1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone
CID 53151575
ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate
CID 53151539
(4,4-dioxo-1-propan-2-yl-4λ6,1,2-benzothiadiazin-3-yl)-morpholin-4-ylmethanone
CID 51364559
[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 53151547
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
ethane;(6-methylnaphthalen-2-yl)-morpholin-4-ylmethanone
CID 143890558
[2-(2,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-morpholin-4-ylmethanone
CID 50961022
(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151462
ethyl 2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butanoate
CID 64661866

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The IUPAC name of ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate (CID 95098106) is ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The canonical SMILES for ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate is CCOC(=O)[C@@H](CC)N1N=C(C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc21.
What is the InChIKey of ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
The InChIKey is WTBDKLBKFFBUEI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-4-14(19(24)28-5-2)22-15-12-13(3)6-7-16(15)29(25,26)17(20-22)18(23)21-8-10-27-11-9-21/h6-7,12,14H,4-5,8-11H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate?
ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate has a molecular weight of 423.49 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate is sourced from PubChem (CID 95098106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).