3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile

C31H38N2S — CID 175487478

IUPAC3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile
SMILESCC1=C(C2CCCCC2)NC(C2CCCCC2)=C(CC2CC2)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C31H38N2S/c1-20-28(27-19-34-31-24(18-32)13-8-14-25(27)31)26(17-21-15-16-21)30(23-11-6-3-7-12-23)33-29(20)22-9-4-2-5-10-22/h8,13-14,19,21-23,28,33H,2-7,9-12,15-17H2,1H3
InChIKeyKQLDJAILBOHKMI-UHFFFAOYSA-N
MW470.73 g/mol
LogP8.95
Rot. Bonds5

About 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile

3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile (PubChem CID 175487478) has the molecular formula C31H38N2S and a molecular weight of 470.73 g/mol. Its IUPAC name is 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile
PubChem CID175487478
Molecular FormulaC31H38N2S
Molecular Weight470.73 g/mol
Exact Mass470.28
IUPAC Name3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile
SMILESCC1=C(C2CCCCC2)NC(C2CCCCC2)=C(CC2CC2)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C31H38N2S/c1-20-28(27-19-34-31-24(18-32)13-8-14-25(27)31)26(17-21-15-16-21)30(23-11-6-3-7-12-23)33-29(20)22-9-4-2-5-10-22/h8,13-14,19,21-23,28,33H,2-7,9-12,15-17H2,1H3
InChIKeyKQLDJAILBOHKMI-UHFFFAOYSA-N
XLogP8.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.73
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile?
The IUPAC name of 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile (CID 175487478) is 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile is CC1=C(C2CCCCC2)NC(C2CCCCC2)=C(CC2CC2)C1c1csc2c(C#N)cccc12.
What is the InChIKey of 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile?
The InChIKey is KQLDJAILBOHKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2S/c1-20-28(27-19-34-31-24(18-32)13-8-14-25(27)31)26(17-21-15-16-21)30(23-11-6-3-7-12-23)33-29(20)22-9-4-2-5-10-22/h8,13-14,19,21-23,28,33H,2-7,9-12,15-17H2,1H3.
What are the key properties of 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile?
3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile has a molecular weight of 470.73 g/mol, XLogP of 8.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dicyclohexyl-3-(cyclopropylmethyl)-5-methyl-1,4-dihydropyridin-4-yl]-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 175487478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).