ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate

C28H43NO4S — CID 134870071

IUPACethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate
SMILESCCOC(=O)C(C)CCCCCC1=C(CCCCCC(C)C(=O)OCC)Sc2ccccc2N1
InChIInChI=1S/C28H43NO4S/c1-5-32-27(30)21(3)15-9-7-11-17-23-25(34-26-20-14-13-18-24(26)29-23)19-12-8-10-16-22(4)28(31)33-6-2/h13-14,18,20-22,29H,5-12,15-17,19H2,1-4H3
InChIKeyNMKCBPNKULAELG-UHFFFAOYSA-N
MW489.72 g/mol
LogP7.72
Rot. Bonds16

About ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate

ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate (PubChem CID 134870071) has the molecular formula C28H43NO4S and a molecular weight of 489.72 g/mol. Its IUPAC name is ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate.

Molecular Properties

Compound Nameethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate
PubChem CID134870071
Molecular FormulaC28H43NO4S
Molecular Weight489.72 g/mol
Exact Mass489.29
IUPAC Nameethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate
SMILESCCOC(=O)C(C)CCCCCC1=C(CCCCCC(C)C(=O)OCC)Sc2ccccc2N1
InChIInChI=1S/C28H43NO4S/c1-5-32-27(30)21(3)15-9-7-11-17-23-25(34-26-20-14-13-18-24(26)29-23)19-12-8-10-16-22(4)28(31)33-6-2/h13-14,18,20-22,29H,5-12,15-17,19H2,1-4H3
InChIKeyNMKCBPNKULAELG-UHFFFAOYSA-N
XLogP7.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate with MolForge

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Related Compounds

[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate
CID 3382235
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760
Ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
CID 42643702
3-Ethylheptyl 3-(2-acetamido-4-fluorophenyl)sulfanylpropanoate
CID 132257476
ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-4H-1,4-benzothiazin-3-yl]-2-methylbutanoate
CID 134869980
ethyl 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate
CID 134916201
ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate
CID 134916202
Ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate
CID 134986993
2-Ethylheptyl 3-[2-(acetamido)phenylthio]propanoate
CID 156587775
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methoxyethanethioate
CID 10069044
Methyl [2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl]sulfanylformate
CID 10248166
ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate
CID 12878947

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate?
The IUPAC name of ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate (CID 134870071) is ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate.
What is the SMILES notation for ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate?
The canonical SMILES for ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate is CCOC(=O)C(C)CCCCCC1=C(CCCCCC(C)C(=O)OCC)Sc2ccccc2N1.
What is the InChIKey of ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate?
The InChIKey is NMKCBPNKULAELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO4S/c1-5-32-27(30)21(3)15-9-7-11-17-23-25(34-26-20-14-13-18-24(26)29-23)19-12-8-10-16-22(4)28(31)33-6-2/h13-14,18,20-22,29H,5-12,15-17,19H2,1-4H3.
What are the key properties of ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate?
ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate has a molecular weight of 489.72 g/mol, XLogP of 7.72, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-4H-1,4-benzothiazin-3-yl]-2-methylheptanoate is sourced from PubChem (CID 134870071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).