ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

C25H21ClN2O4S — CID 50799514

IUPACethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccc1Cl)C(=O)c1ccccc1S2
InChIInChI=1S/C25H21ClN2O4S/c1-2-32-25(31)16-11-12-22-20(13-16)28(24(30)18-8-4-6-10-21(18)33-22)15-23(29)27-14-17-7-3-5-9-19(17)26/h3-13H,2,14-15H2,1H3,(H,27,29)
InChIKeyOHBNCROYCCURPJ-UHFFFAOYSA-N
MW480.97 g/mol
LogP4.94
Rot. Bonds6

About ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 50799514) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID50799514
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Nameethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccc1Cl)C(=O)c1ccccc1S2
InChIInChI=1S/C25H21ClN2O4S/c1-2-32-25(31)16-11-12-22-20(13-16)28(24(30)18-8-4-6-10-21(18)33-22)15-23(29)27-14-17-7-3-5-9-19(17)26/h3-13H,2,14-15H2,1H3,(H,27,29)
InChIKeyOHBNCROYCCURPJ-UHFFFAOYSA-N
XLogP4.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92751597
N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5098361
methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575476
5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 5204289
5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 5204553
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
CID 22553296
2-ethoxyethyl 5-[(4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799545
methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4590448
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799557
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2437348
2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575392

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 50799514) is ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is CCOC(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccc1Cl)C(=O)c1ccccc1S2.
What is the InChIKey of ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is OHBNCROYCCURPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-2-32-25(31)16-11-12-22-20(13-16)28(24(30)18-8-4-6-10-21(18)33-22)15-23(29)27-14-17-7-3-5-9-19(17)26/h3-13H,2,14-15H2,1H3,(H,27,29).
What are the key properties of ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 480.97 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 50799514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).