[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

C16H24N2O5S2 — CID 33080715

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H24N2O5S2/c1-12(2)5-7-17-14(19)11-23-16(20)15-13(6-10-24-15)25(21,22)18-8-3-4-9-18/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,17,19)
InChIKeyDYULKHRMLKLDAY-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.85
Rot. Bonds8

About [2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 33080715) has the molecular formula C16H24N2O5S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID33080715
Molecular FormulaC16H24N2O5S2
Molecular Weight388.51 g/mol
Exact Mass388.11
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H24N2O5S2/c1-12(2)5-7-17-14(19)11-23-16(20)15-13(6-10-24-15)25(21,22)18-8-3-4-9-18/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,17,19)
InChIKeyDYULKHRMLKLDAY-UHFFFAOYSA-N
XLogP1.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 42470089
(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517284
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529294
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517176
N-[2-(2-methylpropanoylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32626260
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33129683
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529218
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46545459
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46542910
N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 120829612
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517179

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (CID 33080715) is [2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is CC(C)CCNC(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is DYULKHRMLKLDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S2/c1-12(2)5-7-17-14(19)11-23-16(20)15-13(6-10-24-15)25(21,22)18-8-3-4-9-18/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,17,19).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 33080715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).