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

C28H45NO4S — CID 134916202

IUPACethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate
SMILESCCOC(=O)C(C)CCCCCC1Nc2ccccc2SC1CCCCCC(C)C(=O)OCC
InChIInChI=1S/C28H45NO4S/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/h13-14,18,20-23,25,29H,5-12,15-17,19H2,1-4H3
InChIKeyXHNRXVHRRFKRKA-UHFFFAOYSA-N
MW491.74 g/mol
LogP7.24
Rot. Bonds16

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

ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate (PubChem CID 134916202) has the molecular formula C28H45NO4S and a molecular weight of 491.74 g/mol. Its IUPAC name is ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate.

Molecular Properties

Compound Nameethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate
PubChem CID134916202
Molecular FormulaC28H45NO4S
Molecular Weight491.74 g/mol
Exact Mass491.31
IUPAC Nameethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate
SMILESCCOC(=O)C(C)CCCCCC1Nc2ccccc2SC1CCCCCC(C)C(=O)OCC
InChIInChI=1S/C28H45NO4S/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/h13-14,18,20-23,25,29H,5-12,15-17,19H2,1-4H3
InChIKeyXHNRXVHRRFKRKA-UHFFFAOYSA-N
XLogP7.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 12371657
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 4-[2-(4-ethoxy-3-methyl-4-oxobutyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylbutanoate
CID 134916201
2-Ethylheptyl 3-[2-(acetamido)phenylthio]propanoate
CID 156587775
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
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-5-piperidin-4-ylpentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 13652702
2-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-piperidin-4-ylpentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 13652703

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate?
The IUPAC name of ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate (CID 134916202) is ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate.
What is the SMILES notation for ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate?
The canonical SMILES for ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate is CCOC(=O)C(C)CCCCCC1Nc2ccccc2SC1CCCCCC(C)C(=O)OCC.
What is the InChIKey of ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate?
The InChIKey is XHNRXVHRRFKRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO4S/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/h13-14,18,20-23,25,29H,5-12,15-17,19H2,1-4H3.
What are the key properties of ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate?
ethyl 7-[2-(7-ethoxy-6-methyl-7-oxoheptyl)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate has a molecular weight of 491.74 g/mol, XLogP of 7.24, 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)-3,4-dihydro-2H-1,4-benzothiazin-3-yl]-2-methylheptanoate is sourced from PubChem (CID 134916202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).