ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate

C24H28N2O3S — CID 92987285

IUPACethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sc(C)cc3n2[C@H](C)c2ccccc2)C1
InChIInChI=1S/C24H28N2O3S/c1-4-29-24(28)19-11-8-12-25(15-19)23(27)21-14-22-20(13-16(2)30-22)26(21)17(3)18-9-6-5-7-10-18/h5-7,9-10,13-14,17,19H,4,8,11-12,15H2,1-3H3/t17-,19-/m1/s1
InChIKeyCZBZKALGQIGPQW-IEBWSBKVSA-N
MW424.57 g/mol
LogP5.04
Rot. Bonds5

About ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 92987285) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
PubChem CID92987285
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Nameethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sc(C)cc3n2[C@H](C)c2ccccc2)C1
InChIInChI=1S/C24H28N2O3S/c1-4-29-24(28)19-11-8-12-25(15-19)23(27)21-14-22-20(13-16(2)30-22)26(21)17(3)18-9-6-5-7-10-18/h5-7,9-10,13-14,17,19H,4,8,11-12,15H2,1-3H3/t17-,19-/m1/s1
InChIKeyCZBZKALGQIGPQW-IEBWSBKVSA-N
XLogP5.04
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 92987278
ethyl (3R)-1-(4-benzyl-2-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxylate
CID 93327512
ethyl 1-[4-(cyclobutylmethyl)-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46039792
ethyl (3R)-1-[4-[(2,4-difluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324567
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl (3S)-1-(1H-indole-2-carbonyl)piperidine-3-carboxylate
CID 29206160
ethyl (3R)-1-(1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 81344401
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004265
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (CID 92987285) is ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sc(C)cc3n2[C@H](C)c2ccccc2)C1.
What is the InChIKey of ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is CZBZKALGQIGPQW-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-4-29-24(28)19-11-8-12-25(15-19)23(27)21-14-22-20(13-16(2)30-22)26(21)17(3)18-9-6-5-7-10-18/h5-7,9-10,13-14,17,19H,4,8,11-12,15H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-methyl-4-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92987285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).