5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile

C23H22N2O2S — CID 130219678

IUPAC5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESCc1c(OCc2cc(C#N)c(N3CCOCC3)s2)cccc1-c1ccccc1
InChIInChI=1S/C23H22N2O2S/c1-17-21(18-6-3-2-4-7-18)8-5-9-22(17)27-16-20-14-19(15-24)23(28-20)25-10-12-26-13-11-25/h2-9,14H,10-13,16H2,1H3
InChIKeyOMRNFTFILVEUCS-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.01
Rot. Bonds5

About 5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile

5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 130219678) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID130219678
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESCc1c(OCc2cc(C#N)c(N3CCOCC3)s2)cccc1-c1ccccc1
InChIInChI=1S/C23H22N2O2S/c1-17-21(18-6-3-2-4-7-18)8-5-9-22(17)27-16-20-14-19(15-24)23(28-20)25-10-12-26-13-11-25/h2-9,14H,10-13,16H2,1H3
InChIKeyOMRNFTFILVEUCS-UHFFFAOYSA-N
XLogP5.01
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile (CID 130219678) is 5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile is Cc1c(OCc2cc(C#N)c(N3CCOCC3)s2)cccc1-c1ccccc1.
What is the InChIKey of 5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is OMRNFTFILVEUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-17-21(18-6-3-2-4-7-18)8-5-9-22(17)27-16-20-14-19(15-24)23(28-20)25-10-12-26-13-11-25/h2-9,14H,10-13,16H2,1H3.
What are the key properties of 5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 390.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-3-phenylphenoxy)methyl]-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 130219678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).