2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

C15H21N3O3S2 — CID 78822354

IUPAC2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCN(CCC#N)CC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O3S2/c1-17(7-3-6-16)11-15(19)18(10-14-4-2-8-22-14)13-5-9-23(20,21)12-13/h2,4,8,13H,3,5,7,9-12H2,1H3
InChIKeyHVHDZFGUQBEZPR-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.11
Rot. Bonds7

About 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 78822354) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID78822354
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCN(CCC#N)CC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O3S2/c1-17(7-3-6-16)11-15(19)18(10-14-4-2-8-22-14)13-5-9-23(20,21)12-13/h2,4,8,13H,3,5,7,9-12H2,1H3
InChIKeyHVHDZFGUQBEZPR-UHFFFAOYSA-N
XLogP1.11
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[cyclopropylmethyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 86910904
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 134001295
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3819735
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
2-(2-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46821915
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 55409326
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 27128038
N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7447531

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 78822354) is 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is CN(CCC#N)CC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is HVHDZFGUQBEZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-17(7-3-6-16)11-15(19)18(10-14-4-2-8-22-14)13-5-9-23(20,21)12-13/h2,4,8,13H,3,5,7,9-12H2,1H3.
What are the key properties of 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 355.49 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 78822354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).