[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

C17H20N2O5S3 — CID 46545459

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C17H20N2O5S3/c1-18(11-13-5-4-9-25-13)15(20)12-24-17(21)16-14(6-10-26-16)27(22,23)19-7-2-3-8-19/h4-6,9-10H,2-3,7-8,11-12H2,1H3
InChIKeyOMBPKTPDJYRLEB-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.41
Rot. Bonds7

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 46545459) has the molecular formula C17H20N2O5S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID46545459
Molecular FormulaC17H20N2O5S3
Molecular Weight428.56 g/mol
Exact Mass428.05
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C17H20N2O5S3/c1-18(11-13-5-4-9-25-13)15(20)12-24-17(21)16-14(6-10-26-16)27(22,23)19-7-2-3-8-19/h4-6,9-10H,2-3,7-8,11-12H2,1H3
InChIKeyOMBPKTPDJYRLEB-UHFFFAOYSA-N
XLogP2.41
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529218
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529294
(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-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78795390
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46542910
[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33080715
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 31729782
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531675
(3-methyl-1,2-oxazol-5-yl)methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33130674
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55473732
[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-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (CID 46545459) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is CN(Cc1cccs1)C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is OMBPKTPDJYRLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S3/c1-18(11-13-5-4-9-25-13)15(20)12-24-17(21)16-14(6-10-26-16)27(22,23)19-7-2-3-8-19/h4-6,9-10H,2-3,7-8,11-12H2,1H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 46545459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).