N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide

C13H17N3O3S — CID 79410985

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
SMILESCc1sc(NC(=O)CN2C[C@@H](O)[C@@H](O)C2)c(C#N)c1C
InChIInChI=1S/C13H17N3O3S/c1-7-8(2)20-13(9(7)3-14)15-12(19)6-16-4-10(17)11(18)5-16/h10-11,17-18H,4-6H2,1-2H3,(H,15,19)/t10-,11+
InChIKeyCFGGTQQYZNQADF-PHIMTYICSA-N
MW295.36 g/mol
LogP0.21
Rot. Bonds3

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide (PubChem CID 79410985) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
PubChem CID79410985
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
SMILESCc1sc(NC(=O)CN2C[C@@H](O)[C@@H](O)C2)c(C#N)c1C
InChIInChI=1S/C13H17N3O3S/c1-7-8(2)20-13(9(7)3-14)15-12(19)6-16-4-10(17)11(18)5-16/h10-11,17-18H,4-6H2,1-2H3,(H,15,19)/t10-,11+
InChIKeyCFGGTQQYZNQADF-PHIMTYICSA-N
XLogP0.21
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide with MolForge

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Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(3,5-dimethylpiperazin-1-yl)acetamide
CID 63872199
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 66291710
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 103576566
2-(4-aminopiperidin-1-yl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 43556496
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371217
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-hydroxypentanamide
CID 79193048
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43981408
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 86911173
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2-cyanopiperazin-1-yl)acetamide
CID 79094403
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide (CID 79410985) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide is Cc1sc(NC(=O)CN2C[C@@H](O)[C@@H](O)C2)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
The InChIKey is CFGGTQQYZNQADF-PHIMTYICSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7-8(2)20-13(9(7)3-14)15-12(19)6-16-4-10(17)11(18)5-16/h10-11,17-18H,4-6H2,1-2H3,(H,15,19)/t10-,11+.
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide has a molecular weight of 295.36 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 79410985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).