3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile

C20H18N2O2S — CID 138594035

IUPAC3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccc(C#N)cc12
InChIInChI=1S/C20H18N2O2S/c1-10-18(12(3)23)20(19(13(4)24)11(2)22-10)16-9-25-17-6-5-14(8-21)7-15(16)17/h5-7,9,20,22H,1-4H3
InChIKeyZXKBHJWIBUIPNH-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.19
Rot. Bonds3

About 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile

3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile (PubChem CID 138594035) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile
PubChem CID138594035
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccc(C#N)cc12
InChIInChI=1S/C20H18N2O2S/c1-10-18(12(3)23)20(19(13(4)24)11(2)22-10)16-9-25-17-6-5-14(8-21)7-15(16)17/h5-7,9,20,22H,1-4H3
InChIKeyZXKBHJWIBUIPNH-UHFFFAOYSA-N
XLogP4.19
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile (CID 138594035) is 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile is CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccc(C#N)cc12.
What is the InChIKey of 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile?
The InChIKey is ZXKBHJWIBUIPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-10-18(12(3)23)20(19(13(4)24)11(2)22-10)16-9-25-17-6-5-14(8-21)7-15(16)17/h5-7,9,20,22H,1-4H3.
What are the key properties of 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile?
3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile has a molecular weight of 350.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 138594035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).