[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C21H22N2O4S — CID 8563151

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C21H22N2O4S/c1-14-4-2-3-5-15(14)8-10-22-20(25)13-27-21(26)16-6-7-18-17(12-16)23-19(24)9-11-28-18/h2-7,12H,8-11,13H2,1H3,(H,22,25)(H,23,24)
InChIKeyJMLFOJMPLXLESZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.95
Rot. Bonds6

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 8563151) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID8563151
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C21H22N2O4S/c1-14-4-2-3-5-15(14)8-10-22-20(25)13-27-21(26)16-6-7-18-17(12-16)23-19(24)9-11-28-18/h2-7,12H,8-11,13H2,1H3,(H,22,25)(H,23,24)
InChIKeyJMLFOJMPLXLESZ-UHFFFAOYSA-N
XLogP2.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate with MolForge

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Related Compounds

[2-(butylamino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848279
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8607464
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848246
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848134
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563195
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848197
(2-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16577438
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848238
[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292036
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 9487310

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 8563151) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is Cc1ccccc1CCNC(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is JMLFOJMPLXLESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-4-2-3-5-15(14)8-10-22-20(25)13-27-21(26)16-6-7-18-17(12-16)23-19(24)9-11-28-18/h2-7,12H,8-11,13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 8563151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).