oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

C25H28N2O5S — CID 50799557

IUPACoxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCN(CC)C(=O)CN1C(=O)c2ccccc2Sc2ccc(C(=O)OCC3CCCO3)cc21
InChIInChI=1S/C25H28N2O5S/c1-3-26(4-2)23(28)15-27-20-14-17(25(30)32-16-18-8-7-13-31-18)11-12-22(20)33-21-10-6-5-9-19(21)24(27)29/h5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1-2H3
InChIKeyWROFGMYALNBVGP-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.00
Rot. Bonds7

About oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 50799557) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID50799557
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Nameoxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCN(CC)C(=O)CN1C(=O)c2ccccc2Sc2ccc(C(=O)OCC3CCCO3)cc21
InChIInChI=1S/C25H28N2O5S/c1-3-26(4-2)23(28)15-27-20-14-17(25(30)32-16-18-8-7-13-31-18)11-12-22(20)33-21-10-6-5-9-19(21)24(27)29/h5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1-2H3
InChIKeyWROFGMYALNBVGP-UHFFFAOYSA-N
XLogP4.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92751597
oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 46283201
ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799514
oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate
CID 50759712
[(2R)-oxolan-2-yl]methyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92864386
5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3451889
furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate
CID 46350364
2-ethoxyethyl 5-[(4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799545
oxolan-2-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 86913835
methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575476
2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575392
oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 50799557) is oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is CCN(CC)C(=O)CN1C(=O)c2ccccc2Sc2ccc(C(=O)OCC3CCCO3)cc21.
What is the InChIKey of oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is WROFGMYALNBVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-3-26(4-2)23(28)15-27-20-14-17(25(30)32-16-18-8-7-13-31-18)11-12-22(20)33-21-10-6-5-9-19(21)24(27)29/h5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1-2H3.
What are the key properties of oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 50799557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).