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

C33H29N5OS — CID 23802541

IUPAC2-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
SMILESCC(Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C33H29N5OS/c1-20(2)22-12-16-25(17-13-22)30-26(18-34)31(36)37-32(27(30)19-35)40-21(3)33(39)38-28-10-6-4-8-23(28)14-15-24-9-5-7-11-29(24)38/h4-13,16-17,20-21H,14-15H2,1-3H3,(H2,36,37)
InChIKeyZERWIICWSHPDNC-UHFFFAOYSA-N
MW543.70 g/mol
LogP7.14
Rot. Bonds5

About 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

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 (PubChem CID 23802541) has the molecular formula C33H29N5OS and a molecular weight of 543.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID23802541
Molecular FormulaC33H29N5OS
Molecular Weight543.70 g/mol
Exact Mass543.21
IUPAC Name2-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
SMILESCC(Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C33H29N5OS/c1-20(2)22-12-16-25(17-13-22)30-26(18-34)31(36)37-32(27(30)19-35)40-21(3)33(39)38-28-10-6-4-8-23(28)14-15-24-9-5-7-11-29(24)38/h4-13,16-17,20-21H,14-15H2,1-3H3,(H2,36,37)
InChIKeyZERWIICWSHPDNC-UHFFFAOYSA-N
XLogP7.14
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270242
2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile
CID 23773410
2-amino-6-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)pyridine-3,5-dicarbonitrile
CID 23971448
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269805
2-amino-6-methylsulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 760984
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 23970597
2-amino-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58739611
2-amino-4-(4-chlorophenyl)-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739468
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 23833072
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270249
2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 1282864
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N)C(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 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?
The InChIKey is ZERWIICWSHPDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5OS/c1-20(2)22-12-16-25(17-13-22)30-26(18-34)31(36)37-32(27(30)19-35)40-21(3)33(39)38-28-10-6-4-8-23(28)14-15-24-9-5-7-11-29(24)38/h4-13,16-17,20-21H,14-15H2,1-3H3,(H2,36,37).
What are the key properties of 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?
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 has a molecular weight of 543.70 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23802541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).