ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate

C22H33NO4S — CID 134916201

IUPACethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate
SMILESCCOC(=O)C(C)CCC1Nc2ccccc2SC1CCC(C)C(=O)OCC
InChIInChI=1S/C22H33NO4S/c1-5-26-21(24)15(3)11-13-18-20(14-12-16(4)22(25)27-6-2)28-19-10-8-7-9-17(19)23-18/h7-10,15-16,18,20,23H,5-6,11-14H2,1-4H3
InChIKeyXFXOJGYMOYLFKK-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.90
Rot. Bonds10

About ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate

ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate (PubChem CID 134916201) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate
PubChem CID134916201
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Nameethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate
SMILESCCOC(=O)C(C)CCC1Nc2ccccc2SC1CCC(C)C(=O)OCC
InChIInChI=1S/C22H33NO4S/c1-5-26-21(24)15(3)11-13-18-20(14-12-16(4)22(25)27-6-2)28-19-10-8-7-9-17(19)23-18/h7-10,15-16,18,20,23H,5-6,11-14H2,1-4H3
InChIKeyXFXOJGYMOYLFKK-UHFFFAOYSA-N
XLogP4.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate with MolForge

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Related Compounds

ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate
CID 134869980
ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate
CID 134870071
ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 134916149
ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate
CID 134916202
ethyl (2R,3R)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 34883456
ethyl (2S,3R)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 34883457
ethyl (2R,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 34883458
ethyl (2S,3S)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 34883459
ethyl 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 45135694
(2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid
CID 22882265
(2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid
CID 22882269
(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid
CID 22882271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate?
The IUPAC name of ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate (CID 134916201) is ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate.
What is the SMILES notation for ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate?
The canonical SMILES for ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate is CCOC(=O)C(C)CCC1Nc2ccccc2SC1CCC(C)C(=O)OCC.
What is the InChIKey of ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate?
The InChIKey is XFXOJGYMOYLFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-5-26-21(24)15(3)11-13-18-20(14-12-16(4)22(25)27-6-2)28-19-10-8-7-9-17(19)23-18/h7-10,15-16,18,20,23H,5-6,11-14H2,1-4H3.
What are the key properties of ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate?
ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate has a molecular weight of 407.58 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate is sourced from PubChem (CID 134916201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).