[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C22H23NO4S — CID 7848238

IUPAC[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1C
InChIInChI=1S/C22H23NO4S/c1-12-9-13(2)21(15(4)14(12)3)18(24)11-27-22(26)16-5-6-19-17(10-16)23-20(25)7-8-28-19/h5-6,9-10H,7-8,11H2,1-4H3,(H,23,25)
InChIKeyDBTUGPIJOYDLGF-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.39
Rot. Bonds4

About [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 7848238) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID7848238
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1C
InChIInChI=1S/C22H23NO4S/c1-12-9-13(2)21(15(4)14(12)3)18(24)11-27-22(26)16-5-6-19-17(10-16)23-20(25)7-8-28-19/h5-6,9-10H,7-8,11H2,1-4H3,(H,23,25)
InChIKeyDBTUGPIJOYDLGF-UHFFFAOYSA-N
XLogP4.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848134
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848184
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563234
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563151
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848288
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848264
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848816
[2-(butylamino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848279
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848699
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 7848238) is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is Cc1cc(C)c(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is DBTUGPIJOYDLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-12-9-13(2)21(15(4)14(12)3)18(24)11-27-22(26)16-5-6-19-17(10-16)23-20(25)7-8-28-19/h5-6,9-10H,7-8,11H2,1-4H3,(H,23,25).
What are the key properties of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 7848238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).