ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

C24H26N2O4S — CID 92751597

IUPACethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC[C@@H]1C)C(=O)c1ccccc1S2
InChIInChI=1S/C24H26N2O4S/c1-3-30-24(29)17-11-12-21-19(14-17)26(15-22(27)25-13-7-6-8-16(25)2)23(28)18-9-4-5-10-20(18)31-21/h4-5,9-12,14,16H,3,6-8,13,15H2,1-2H3/t16-/m0/s1
InChIKeyAHKRTBUSPSLXMR-INIZCTEOSA-N
MW438.55 g/mol
LogP4.38
Rot. Bonds4

About ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 92751597) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID92751597
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Nameethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC[C@@H]1C)C(=O)c1ccccc1S2
InChIInChI=1S/C24H26N2O4S/c1-3-30-24(29)17-11-12-21-19(14-17)26(15-22(27)25-13-7-6-8-16(25)2)23(28)18-9-4-5-10-20(18)31-21/h4-5,9-12,14,16H,3,6-8,13,15H2,1-2H3/t16-/m0/s1
InChIKeyAHKRTBUSPSLXMR-INIZCTEOSA-N
XLogP4.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799514
oxolan-2-ylmethyl 5-[2-(diethylamino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799557
furan-2-ylmethyl 6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxylate
CID 46350364
2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
CID 4050099
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7382226
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
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 3666829
7-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-pyrimido[1,2-c]quinazolin-6-one
CID 110214353
methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4590448

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 92751597) is ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is CCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC[C@@H]1C)C(=O)c1ccccc1S2.
What is the InChIKey of ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is AHKRTBUSPSLXMR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-3-30-24(29)17-11-12-21-19(14-17)26(15-22(27)25-13-7-6-8-16(25)2)23(28)18-9-4-5-10-20(18)31-21/h4-5,9-12,14,16H,3,6-8,13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 92751597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).