3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile

C16H13NOS — CID 43333811

IUPAC3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)c1cc2c(s1)CCC2)c1ccccc1
InChIInChI=1S/C16H13NOS/c17-10-13(11-5-2-1-3-6-11)16(18)15-9-12-7-4-8-14(12)19-15/h1-3,5-6,9,13H,4,7-8H2
InChIKeyIAINRQYIKMYWOI-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.73
Rot. Bonds3

About 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile

3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile (PubChem CID 43333811) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile
PubChem CID43333811
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)c1cc2c(s1)CCC2)c1ccccc1
InChIInChI=1S/C16H13NOS/c17-10-13(11-5-2-1-3-6-11)16(18)15-9-12-7-4-8-14(12)19-15/h1-3,5-6,9,13H,4,7-8H2
InChIKeyIAINRQYIKMYWOI-UHFFFAOYSA-N
XLogP3.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43156947
2-(4-chlorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 43334167
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile
CID 81260747
3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 80523478
N-[cyano(phenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659268
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
CID 79169023
N-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455
(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 96996365
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 71888724
3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile
CID 61312981
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 136783619

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile (CID 43333811) is 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile is N#CC(C(=O)c1cc2c(s1)CCC2)c1ccccc1.
What is the InChIKey of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is IAINRQYIKMYWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c17-10-13(11-5-2-1-3-6-11)16(18)15-9-12-7-4-8-14(12)19-15/h1-3,5-6,9,13H,4,7-8H2.
What are the key properties of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile?
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 267.35 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 43333811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).