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

C22H31NO4S — CID 134869980

IUPACethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate
SMILESCCOC(=O)C(C)CCC1=C(CCC(C)C(=O)OCC)Sc2ccccc2N1
InChIInChI=1S/C22H31NO4S/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/h7-10,15-16,23H,5-6,11-14H2,1-4H3
InChIKeyWWAJPDGGHKQHED-UHFFFAOYSA-N
MW405.56 g/mol
LogP5.37
Rot. Bonds10

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

ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate (PubChem CID 134869980) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate
PubChem CID134869980
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Nameethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate
SMILESCCOC(=O)C(C)CCC1=C(CCC(C)C(=O)OCC)Sc2ccccc2N1
InChIInChI=1S/C22H31NO4S/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/h7-10,15-16,23H,5-6,11-14H2,1-4H3
InChIKeyWWAJPDGGHKQHED-UHFFFAOYSA-N
XLogP5.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-methylbutanoate
CID 2362600
Ethyl 3-(4-ethoxy-4-oxobutyl)-4H-1,4-benzothiazine-2-carboxylate
CID 12371650
Methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate
CID 56926313
ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate
CID 134870071
ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate
CID 134916201
ethyl 3-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4H-1,4-benzothiazin-2-yl]propanoate
CID 134916207
Ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate
CID 134986993
2-Ethylheptyl 3-[2-(acetamido)phenylthio]propanoate
CID 156587775
pentyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 2864112
3-Carbethoxy-2-methyl-2,3-dihydro-1H-phenothiazin-4[10H]-one
CID 9796458
3-Carbethoxy-2,7-dimethyl-2,3-dihydro-1H-phenothiazin-4[10H]-one
CID 9818412
3-Carbomethoxy-2-methyl-2,3-dihydro-1H-phenothiazin-4[10H]-one
CID 9882434

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate?
The IUPAC name of ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate (CID 134869980) is ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate.
What is the SMILES notation for ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate?
The canonical SMILES for ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate is CCOC(=O)C(C)CCC1=C(CCC(C)C(=O)OCC)Sc2ccccc2N1.
What is the InChIKey of ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate?
The InChIKey is WWAJPDGGHKQHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4S/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/h7-10,15-16,23H,5-6,11-14H2,1-4H3.
What are the key properties of ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate?
ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate has a molecular weight of 405.56 g/mol, XLogP of 5.37, 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)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate is sourced from PubChem (CID 134869980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).