2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide

C25H24N6OS — CID 23998210

IUPAC2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SC(CC)C(=O)Nc3ccc(C)cn3)c2C#N)cc1
InChIInChI=1S/C25H24N6OS/c1-4-16-7-9-17(10-8-16)22-18(12-26)23(28)31-25(19(22)13-27)33-20(5-2)24(32)30-21-11-6-15(3)14-29-21/h6-11,14,20H,4-5H2,1-3H3,(H2,28,31)(H,29,30,32)
InChIKeyLIBHRQOENFTEAY-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.85
Rot. Bonds7

About 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide

2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide (PubChem CID 23998210) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide
PubChem CID23998210
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SC(CC)C(=O)Nc3ccc(C)cn3)c2C#N)cc1
InChIInChI=1S/C25H24N6OS/c1-4-16-7-9-17(10-8-16)22-18(12-26)23(28)31-25(19(22)13-27)33-20(5-2)24(32)30-21-11-6-15(3)14-29-21/h6-11,14,20H,4-5H2,1-3H3,(H2,28,31)(H,29,30,32)
InChIKeyLIBHRQOENFTEAY-UHFFFAOYSA-N
XLogP4.85
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide (CID 23998210) is 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide is CCc1ccc(-c2c(C#N)c(N)nc(SC(CC)C(=O)Nc3ccc(C)cn3)c2C#N)cc1.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide?
The InChIKey is LIBHRQOENFTEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-4-16-7-9-17(10-8-16)22-18(12-26)23(28)31-25(19(22)13-27)33-20(5-2)24(32)30-21-11-6-15(3)14-29-21/h6-11,14,20H,4-5H2,1-3H3,(H2,28,31)(H,29,30,32).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide?
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide has a molecular weight of 456.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide is sourced from PubChem (CID 23998210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).