ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate

C29H27ClN2O6S — CID 98212442

IUPACethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3(=O)=O)C1
InChIInChI=1S/C29H27ClN2O6S/c1-2-38-29(35)21-6-5-15-31(18-21)27(33)20-11-14-26-24(16-20)32(17-19-9-12-22(30)13-10-19)28(34)23-7-3-4-8-25(23)39(26,36)37/h3-4,7-14,16,21H,2,5-6,15,17-18H2,1H3/t21-/m0/s1
InChIKeyNOJDAMNMESRQBJ-NRFANRHFSA-N
MW567.06 g/mol
LogP4.75
Rot. Bonds5

About ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 98212442) has the molecular formula C29H27ClN2O6S and a molecular weight of 567.06 g/mol. Its IUPAC name is ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate
PubChem CID98212442
Molecular FormulaC29H27ClN2O6S
Molecular Weight567.06 g/mol
Exact Mass566.13
IUPAC Nameethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3(=O)=O)C1
InChIInChI=1S/C29H27ClN2O6S/c1-2-38-29(35)21-6-5-15-31(18-21)27(33)20-11-14-26-24(16-20)32(17-19-9-12-22(30)13-10-19)28(34)23-7-3-4-8-25(23)39(26,36)37/h3-4,7-14,16,21H,2,5-6,15,17-18H2,1H3/t21-/m0/s1
InChIKeyNOJDAMNMESRQBJ-NRFANRHFSA-N
XLogP4.75
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.06
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20861106
ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 98363009
5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 98227806
ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 55823990
3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 20861105
ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46374051
N-butyl-5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861144
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255396
ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate
CID 46306978
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3R)-1-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carbonyl)piperidine-3-carboxylate
CID 124844178

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate (CID 98212442) is ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3(=O)=O)C1.
What is the InChIKey of ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is NOJDAMNMESRQBJ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27ClN2O6S/c1-2-38-29(35)21-6-5-15-31(18-21)27(33)20-11-14-26-24(16-20)32(17-19-9-12-22(30)13-10-19)28(34)23-7-3-4-8-25(23)39(26,36)37/h3-4,7-14,16,21H,2,5-6,15,17-18H2,1H3/t21-/m0/s1.
What are the key properties of ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 567.06 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 98212442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).