N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide

C18H19N3OS2 — CID 9446245

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1CCC[C@H]1c1cccs1
InChIInChI=1S/C18H19N3OS2/c19-9-12-24-16-7-2-1-5-14(16)20-18(22)13-21-10-3-6-15(21)17-8-4-11-23-17/h1-2,4-5,7-8,11,15H,3,6,10,12-13H2,(H,20,22)/t15-/m0/s1
InChIKeyVCCJMIPCBAYWQE-HNNXBMFYSA-N
MW357.50 g/mol
LogP4.14
Rot. Bonds6

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide (PubChem CID 9446245) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
PubChem CID9446245
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1CCC[C@H]1c1cccs1
InChIInChI=1S/C18H19N3OS2/c19-9-12-24-16-7-2-1-5-14(16)20-18(22)13-21-10-3-6-15(21)17-8-4-11-23-17/h1-2,4-5,7-8,11,15H,3,6,10,12-13H2,(H,20,22)/t15-/m0/s1
InChIKeyVCCJMIPCBAYWQE-HNNXBMFYSA-N
XLogP4.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446247
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444305
N-(2-methoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17436135
N-(2,3-dimethylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446369
N-cyclopentyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzamide
CID 9166376
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682247
N-(2,6-dimethylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446407
N-(4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446431
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 18088059
N-(2-phenylethyl)-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzamide
CID 41184047
N-(2-bromo-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446623
N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9445827

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide (CID 9446245) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide is N#CCSc1ccccc1NC(=O)CN1CCC[C@H]1c1cccs1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The InChIKey is VCCJMIPCBAYWQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c19-9-12-24-16-7-2-1-5-14(16)20-18(22)13-21-10-3-6-15(21)17-8-4-11-23-17/h1-2,4-5,7-8,11,15H,3,6,10,12-13H2,(H,20,22)/t15-/m0/s1.
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide has a molecular weight of 357.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 9446245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).