ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate

C22H30N2O4S — CID 71836473

IUPACethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)CC1
InChIInChI=1S/C22H30N2O4S/c1-2-28-22(27)15-7-11-24(12-8-15)20(25)16-5-6-18-17(13-16)14-19(29-18)21(26)23-9-3-4-10-23/h14-16H,2-13H2,1H3
InChIKeyKJFLYZNYKKWRGE-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.89
Rot. Bonds4

About ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate (PubChem CID 71836473) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
PubChem CID71836473
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Nameethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)CC1
InChIInChI=1S/C22H30N2O4S/c1-2-28-22(27)15-7-11-24(12-8-15)20(25)16-5-6-18-17(13-16)14-19(29-18)21(26)23-9-3-4-10-23/h14-16H,2-13H2,1H3
InChIKeyKJFLYZNYKKWRGE-UHFFFAOYSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
CID 95109226
piperidin-1-yl-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836586
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
CID 95108666
[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-piperidin-1-ylmethanone
CID 71836587
ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate
CID 20963392
(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 53187799
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
(5R)-N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109203
N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188075
ethyl 1-(4-amino-5-methylthiophene-2-carbonyl)piperidine-4-carboxylate
CID 61116998
N-pentan-3-yl-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836469
N-propan-2-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188076

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate (CID 71836473) is ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)CC1.
What is the InChIKey of ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is KJFLYZNYKKWRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-2-28-22(27)15-7-11-24(12-8-15)20(25)16-5-6-18-17(13-16)14-19(29-18)21(26)23-9-3-4-10-23/h14-16H,2-13H2,1H3.
What are the key properties of ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 71836473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).