2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide

C27H27N5O2S — CID 23970597

IUPAC2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N
InChIInChI=1S/C27H27N5O2S/c1-5-34-23-9-7-6-8-22(23)31-26(33)17(4)35-27-21(15-29)24(20(14-28)25(30)32-27)19-12-10-18(11-13-19)16(2)3/h6-13,16-17H,5H2,1-4H3,(H2,30,32)(H,31,33)
InChIKeyMCCRZHJBULEALY-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.72
Rot. Bonds8

About 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide (PubChem CID 23970597) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
PubChem CID23970597
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N
InChIInChI=1S/C27H27N5O2S/c1-5-34-23-9-7-6-8-22(23)31-26(33)17(4)35-27-21(15-29)24(20(14-28)25(30)32-27)19-12-10-18(11-13-19)16(2)3/h6-13,16-17H,5H2,1-4H3,(H2,30,32)(H,31,33)
InChIKeyMCCRZHJBULEALY-UHFFFAOYSA-N
XLogP5.72
TPSA124.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide with MolForge

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269805
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270242
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25043685
3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid
CID 23743386
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 8985889
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)butanamide
CID 23942432
2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23801757
2-amino-6-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 23802541
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 23804224
(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40582580
methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate
CID 58739929
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
CID 23998214

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide (CID 23970597) is 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)C(C)Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide?
The InChIKey is MCCRZHJBULEALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-5-34-23-9-7-6-8-22(23)31-26(33)17(4)35-27-21(15-29)24(20(14-28)25(30)32-27)19-12-10-18(11-13-19)16(2)3/h6-13,16-17H,5H2,1-4H3,(H2,30,32)(H,31,33).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide?
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide has a molecular weight of 485.61 g/mol, XLogP of 5.72, 8 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-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 23970597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).