5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile

C27H28N2O2S — CID 2862193

IUPAC5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCCc1ccc(C(=O)CSC2=C(C#N)C(c3ccc(CC)cc3)C(C(C)=O)=C(C)N2)cc1
InChIInChI=1S/C27H28N2O2S/c1-5-19-7-11-21(12-8-19)24(31)16-32-27-23(15-28)26(25(18(4)30)17(3)29-27)22-13-9-20(6-2)10-14-22/h7-14,26,29H,5-6,16H2,1-4H3
InChIKeyWRLVZBUUUVPCQE-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.71
Rot. Bonds8

About 5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile

5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862193) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862193
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCCc1ccc(C(=O)CSC2=C(C#N)C(c3ccc(CC)cc3)C(C(C)=O)=C(C)N2)cc1
InChIInChI=1S/C27H28N2O2S/c1-5-19-7-11-21(12-8-19)24(31)16-32-27-23(15-28)26(25(18(4)30)17(3)29-27)22-13-9-20(6-2)10-14-22/h7-14,26,29H,5-6,16H2,1-4H3
InChIKeyWRLVZBUUUVPCQE-UHFFFAOYSA-N
XLogP5.71
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 2862193) is 5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile is CCc1ccc(C(=O)CSC2=C(C#N)C(c3ccc(CC)cc3)C(C(C)=O)=C(C)N2)cc1.
What is the InChIKey of 5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is WRLVZBUUUVPCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-5-19-7-11-21(12-8-19)24(31)16-32-27-23(15-28)26(25(18(4)30)17(3)29-27)22-13-9-20(6-2)10-14-22/h7-14,26,29H,5-6,16H2,1-4H3.
What are the key properties of 5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 444.60 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-ethylphenyl)-2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).