N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide

C13H16N2OS — CID 4016005

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C13H16N2OS/c1-13(2,3)12(16)15-11-9(7-14)8-5-4-6-10(8)17-11/h4-6H2,1-3H3,(H,15,16)
InChIKeyPMJXTPSXVZGBSY-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.09
Rot. Bonds1

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide (PubChem CID 4016005) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide
PubChem CID4016005
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C13H16N2OS/c1-13(2,3)12(16)15-11-9(7-14)8-5-4-6-10(8)17-11/h4-6H2,1-3H3,(H,15,16)
InChIKeyPMJXTPSXVZGBSY-UHFFFAOYSA-N
XLogP3.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide (CID 4016005) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide?
The InChIKey is PMJXTPSXVZGBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-13(2,3)12(16)15-11-9(7-14)8-5-4-6-10(8)17-11/h4-6H2,1-3H3,(H,15,16).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide has a molecular weight of 248.35 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 4016005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).