[(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate

C27H22N2O6S — CID 92864386

IUPAC[(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OC[C@H]4CCCO4)cc32)cc1
InChIInChI=1S/C27H22N2O6S/c28-15-18-7-9-19(10-8-18)16-29-23-14-20(27(31)35-17-21-4-3-13-34-21)11-12-25(23)36(32,33)24-6-2-1-5-22(24)26(29)30/h1-2,5-12,14,21H,3-4,13,16-17H2/t21-/m1/s1
InChIKeyZYLCBMYKYONZIS-OAQYLSRUSA-N
MW502.55 g/mol
LogP3.89
Rot. Bonds5

About [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate

[(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 92864386) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID92864386
Molecular FormulaC27H22N2O6S
Molecular Weight502.55 g/mol
Exact Mass502.12
IUPAC Name[(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OC[C@H]4CCCO4)cc32)cc1
InChIInChI=1S/C27H22N2O6S/c28-15-18-7-9-19(10-8-18)16-29-23-14-20(27(31)35-17-21-4-3-13-34-21)11-12-25(23)36(32,33)24-6-2-1-5-22(24)26(29)30/h1-2,5-12,14,21H,3-4,13,16-17H2/t21-/m1/s1
InChIKeyZYLCBMYKYONZIS-OAQYLSRUSA-N
XLogP3.89
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 46283201
oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate
CID 50759712
furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 46283198
oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 16619890
ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate
CID 98212442
5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 6619560
oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799557
N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255387
5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663254
5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4131230
N-butyl-5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861144
5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20861106

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 92864386) is [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate is N#Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OC[C@H]4CCCO4)cc32)cc1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is ZYLCBMYKYONZIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H22N2O6S/c28-15-18-7-9-19(10-8-18)16-29-23-14-20(27(31)35-17-21-4-3-13-34-21)11-12-25(23)36(32,33)24-6-2-1-5-22(24)26(29)30/h1-2,5-12,14,21H,3-4,13,16-17H2/t21-/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
[(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 502.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 92864386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).