ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H33N3O5S — CID 17118730

IUPACethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccccc4)C3)CC2)sc2c1CCCC2
InChIInChI=1S/C28H33N3O5S/c1-2-36-28(35)24-21-10-6-7-11-22(21)37-26(24)29-25(33)18-12-14-30(15-13-18)27(34)19-16-23(32)31(17-19)20-8-4-3-5-9-20/h3-5,8-9,18-19H,2,6-7,10-17H2,1H3,(H,29,33)
InChIKeyYVFAPDFIWUFYGG-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.03
Rot. Bonds6

About ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17118730) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID17118730
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Nameethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccccc4)C3)CC2)sc2c1CCCC2
InChIInChI=1S/C28H33N3O5S/c1-2-36-28(35)24-21-10-6-7-11-22(21)37-26(24)29-25(33)18-12-14-30(15-13-18)27(34)19-16-23(32)31(17-19)20-8-4-3-5-9-20/h3-5,8-9,18-19H,2,6-7,10-17H2,1H3,(H,29,33)
InChIKeyYVFAPDFIWUFYGG-UHFFFAOYSA-N
XLogP4.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
ethyl 4-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 7374839
ethyl 2-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 45009339
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
ethyl 2-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4735938
1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 42568689
N-(4-acetylphenyl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118599
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
N-(4-methyl-1,3-thiazol-2-yl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118731
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55567601
N-(2-methoxyphenyl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118625
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17118730) is ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccccc4)C3)CC2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YVFAPDFIWUFYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-2-36-28(35)24-21-10-6-7-11-22(21)37-26(24)29-25(33)18-12-14-30(15-13-18)27(34)19-16-23(32)31(17-19)20-8-4-3-5-9-20/h3-5,8-9,18-19H,2,6-7,10-17H2,1H3,(H,29,33).
What are the key properties of ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17118730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).