2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile

C15H11NO3S — CID 43334699

IUPAC2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(C#N)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H11NO3S/c1-9-2-5-14(20-9)15(17)11(7-16)10-3-4-12-13(6-10)19-8-18-12/h2-6,11H,8H2,1H3
InChIKeyAJTYQJUUOREIHF-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.28
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile

2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile (PubChem CID 43334699) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
PubChem CID43334699
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(C#N)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H11NO3S/c1-9-2-5-14(20-9)15(17)11(7-16)10-3-4-12-13(6-10)19-8-18-12/h2-6,11H,8H2,1H3
InChIKeyAJTYQJUUOREIHF-UHFFFAOYSA-N
XLogP3.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477474
2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43157156
2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519579
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
CID 43334685
2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
CID 55031918
3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile
CID 61312400
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523896
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methylthiophene-2-sulfonamide
CID 42933754
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile (CID 43334699) is 2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile is Cc1ccc(C(=O)C(C#N)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile?
The InChIKey is AJTYQJUUOREIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-9-2-5-14(20-9)15(17)11(7-16)10-3-4-12-13(6-10)19-8-18-12/h2-6,11H,8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile?
2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile has a molecular weight of 285.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 43334699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).