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

C18H18N2O2S — CID 772496

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1C
InChIInChI=1S/C18H18N2O2S/c1-11-6-7-13(8-12(11)2)22-10-17(21)20-18-15(9-19)14-4-3-5-16(14)23-18/h6-8H,3-5,10H2,1-2H3,(H,20,21)
InChIKeyOWOAJQSVWWBCHY-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.74
Rot. Bonds4

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

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 772496) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide
PubChem CID772496
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1C
InChIInChI=1S/C18H18N2O2S/c1-11-6-7-13(8-12(11)2)22-10-17(21)20-18-15(9-19)14-4-3-5-16(14)23-18/h6-8H,3-5,10H2,1-2H3,(H,20,21)
InChIKeyOWOAJQSVWWBCHY-UHFFFAOYSA-N
XLogP3.74
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide (CID 772496) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1C.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is OWOAJQSVWWBCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-6-7-13(8-12(11)2)22-10-17(21)20-18-15(9-19)14-4-3-5-16(14)23-18/h6-8H,3-5,10H2,1-2H3,(H,20,21).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 326.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 772496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).