3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile

C13H7NOS3 — CID 80745173

IUPAC3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile
SMILESN#CC(C(=O)c1cc2sccc2s1)c1cccs1
InChIInChI=1S/C13H7NOS3/c14-7-8(9-2-1-4-16-9)13(15)12-6-11-10(18-12)3-5-17-11/h1-6,8H
InChIKeyMJDDXDFYWZIJHS-UHFFFAOYSA-N
MW289.41 g/mol
LogP4.51
Rot. Bonds3

About 3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile

3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile (PubChem CID 80745173) has the molecular formula C13H7NOS3 and a molecular weight of 289.41 g/mol. Its IUPAC name is 3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile
PubChem CID80745173
Molecular FormulaC13H7NOS3
Molecular Weight289.41 g/mol
Exact Mass288.97
IUPAC Name3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile
SMILESN#CC(C(=O)c1cc2sccc2s1)c1cccs1
InChIInChI=1S/C13H7NOS3/c14-7-8(9-2-1-4-16-9)13(15)12-6-11-10(18-12)3-5-17-11/h1-6,8H
InChIKeyMJDDXDFYWZIJHS-UHFFFAOYSA-N
XLogP4.51
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
CID 80745669
2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
CID 80733373
3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 55079083
2-amino-2-hydroxy-1-thieno[3,2-b]thiophen-5-ylethanone
CID 170138126
N-(3-cyanopentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide
CID 80744969
3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79749228
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
CID 80733667
2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
CID 43156734
3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 116628765

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile?
The IUPAC name of 3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile (CID 80745173) is 3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile?
The canonical SMILES for 3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile is N#CC(C(=O)c1cc2sccc2s1)c1cccs1.
What is the InChIKey of 3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile?
The InChIKey is MJDDXDFYWZIJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NOS3/c14-7-8(9-2-1-4-16-9)13(15)12-6-11-10(18-12)3-5-17-11/h1-6,8H.
What are the key properties of 3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile?
3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile has a molecular weight of 289.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 80745173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).