[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

C21H26N2O5S2 — CID 55529218

IUPAC[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCCc1ccc(CN(C)C(=O)COC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H26N2O5S2/c1-3-16-6-8-17(9-7-16)14-22(2)19(24)15-28-21(25)20-18(10-13-29-20)30(26,27)23-11-4-5-12-23/h6-10,13H,3-5,11-12,14-15H2,1-2H3
InChIKeyFZUAAUCVMQMXQO-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.91
Rot. Bonds8

About [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 55529218) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID55529218
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCCc1ccc(CN(C)C(=O)COC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H26N2O5S2/c1-3-16-6-8-17(9-7-16)14-22(2)19(24)15-28-21(25)20-18(10-13-29-20)30(26,27)23-11-4-5-12-23/h6-10,13H,3-5,11-12,14-15H2,1-2H3
InChIKeyFZUAAUCVMQMXQO-UHFFFAOYSA-N
XLogP2.91
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46545459
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529294
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 27894234
(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529921
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517179
[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33080715
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46542910
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533456
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33129683
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521963
(3-methyl-1,2-oxazol-5-yl)methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33130674

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (CID 55529218) is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is CCc1ccc(CN(C)C(=O)COC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is FZUAAUCVMQMXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-3-16-6-8-17(9-7-16)14-22(2)19(24)15-28-21(25)20-18(10-13-29-20)30(26,27)23-11-4-5-12-23/h6-10,13H,3-5,11-12,14-15H2,1-2H3.
What are the key properties of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 55529218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).