4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile

C16H16N2O2S — CID 134956707

IUPAC4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile
SMILESCN(CC1OCCO1)c1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C16H16N2O2S/c1-18(11-16-19-8-9-20-16)15-7-6-14(21-15)13-4-2-12(10-17)3-5-13/h2-7,16H,8-9,11H2,1H3
InChIKeyUQGZJNGFNFZUNJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.10
Rot. Bonds4

About 4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile

4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile (PubChem CID 134956707) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile
PubChem CID134956707
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile
SMILESCN(CC1OCCO1)c1ccc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C16H16N2O2S/c1-18(11-16-19-8-9-20-16)15-7-6-14(21-15)13-4-2-12(10-17)3-5-13/h2-7,16H,8-9,11H2,1H3
InChIKeyUQGZJNGFNFZUNJ-UHFFFAOYSA-N
XLogP3.10
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile (CID 134956707) is 4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile is CN(CC1OCCO1)c1ccc(-c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile?
The InChIKey is UQGZJNGFNFZUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-18(11-16-19-8-9-20-16)15-7-6-14(21-15)13-4-2-12(10-17)3-5-13/h2-7,16H,8-9,11H2,1H3.
What are the key properties of 4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile?
4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1,3-dioxolan-2-ylmethyl(methyl)amino]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 134956707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).