[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate

C21H23NO5S2 — CID 55425937

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H23NO5S2/c23-19(17-9-8-15-4-1-5-16(15)12-17)14-27-21(24)18-6-2-10-22(13-18)29(25,26)20-7-3-11-28-20/h3,7-9,11-12,18H,1-2,4-6,10,13-14H2
InChIKeyUHILGOHIJVEIDV-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.06
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate (PubChem CID 55425937) has the molecular formula C21H23NO5S2 and a molecular weight of 433.55 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
PubChem CID55425937
Molecular FormulaC21H23NO5S2
Molecular Weight433.55 g/mol
Exact Mass433.10
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H23NO5S2/c23-19(17-9-8-15-4-1-5-16(15)12-17)14-27-21(24)18-6-2-10-22(13-18)29(25,26)20-7-3-11-28-20/h3,7-9,11-12,18H,1-2,4-6,10,13-14H2
InChIKeyUHILGOHIJVEIDV-UHFFFAOYSA-N
XLogP3.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8698171
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
(3S)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 125084727
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 133191545
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425866
(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425432
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425648
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049313

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate (CID 55425937) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate is O=C(COC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
The InChIKey is UHILGOHIJVEIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S2/c23-19(17-9-8-15-4-1-5-16(15)12-17)14-27-21(24)18-6-2-10-22(13-18)29(25,26)20-7-3-11-28-20/h3,7-9,11-12,18H,1-2,4-6,10,13-14H2.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55425937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).