2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

C25H24ClN3O3S — CID 3144023

IUPAC2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccccc3Cl)C(C(C)=O)=C(C)N2)cc1
InChIInChI=1S/C25H24ClN3O3S/c1-4-32-18-11-9-17(10-12-18)29-22(31)14-33-25-20(13-27)24(19-7-5-6-8-21(19)26)23(16(3)30)15(2)28-25/h5-12,24,28H,4,14H2,1-3H3,(H,29,31)
InChIKeyRAWRUPPQLYOVDP-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.40
Rot. Bonds8

About 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 3144023) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID3144023
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Name2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccccc3Cl)C(C(C)=O)=C(C)N2)cc1
InChIInChI=1S/C25H24ClN3O3S/c1-4-32-18-11-9-17(10-12-18)29-22(31)14-33-25-20(13-27)24(19-7-5-6-8-21(19)26)23(16(3)30)15(2)28-25/h5-12,24,28H,4,14H2,1-3H3,(H,29,31)
InChIKeyRAWRUPPQLYOVDP-UHFFFAOYSA-N
XLogP5.40
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 3144023) is 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccccc3Cl)C(C(C)=O)=C(C)N2)cc1.
What is the InChIKey of 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is RAWRUPPQLYOVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-4-32-18-11-9-17(10-12-18)29-22(31)14-33-25-20(13-27)24(19-7-5-6-8-21(19)26)23(16(3)30)15(2)28-25/h5-12,24,28H,4,14H2,1-3H3,(H,29,31).
What are the key properties of 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 482.01 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-4-(2-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3144023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).