[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

C21H23NO5S2 — CID 46517179

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(COC(=O)c1sccc1S(=O)(=O)N1CCCC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H23NO5S2/c23-18(17-8-7-15-5-1-2-6-16(15)13-17)14-27-21(24)20-19(9-12-28-20)29(25,26)22-10-3-4-11-22/h7-9,12-13H,1-6,10-11,14H2
InChIKeyRNXFJNULVGXPOH-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.45
Rot. Bonds6

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 46517179) has the molecular formula C21H23NO5S2 and a molecular weight of 433.55 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID46517179
Molecular FormulaC21H23NO5S2
Molecular Weight433.55 g/mol
Exact Mass433.10
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(COC(=O)c1sccc1S(=O)(=O)N1CCCC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H23NO5S2/c23-18(17-8-7-15-5-1-2-6-16(15)13-17)14-27-21(24)20-19(9-12-28-20)29(25,26)22-10-3-4-11-22/h7-9,12-13H,1-6,10-11,14H2
InChIKeyRNXFJNULVGXPOH-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 16522118
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[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46542910
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CID 33129683
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529218
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529921
[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33080715
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752869
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46545459
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425937
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049313
(3-methyl-1,2-oxazol-5-yl)methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (CID 46517179) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is O=C(COC(=O)c1sccc1S(=O)(=O)N1CCCC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is RNXFJNULVGXPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S2/c23-18(17-8-7-15-5-1-2-6-16(15)13-17)14-27-21(24)20-19(9-12-28-20)29(25,26)22-10-3-4-11-22/h7-9,12-13H,1-6,10-11,14H2.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 46517179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).