N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide

C23H26BrN3OS — CID 23803951

IUPACN-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESCCC(C)(C)C1CCc2nc(SCC(=O)Nc3ccccc3Br)c(C#N)cc2C1
InChIInChI=1S/C23H26BrN3OS/c1-4-23(2,3)17-9-10-19-15(12-17)11-16(13-25)22(27-19)29-14-21(28)26-20-8-6-5-7-18(20)24/h5-8,11,17H,4,9-10,12,14H2,1-3H3,(H,26,28)
InChIKeyYCVLTATYWBTCKW-UHFFFAOYSA-N
MW472.45 g/mol
LogP5.99
Rot. Bonds6

About N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide

N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 23803951) has the molecular formula C23H26BrN3OS and a molecular weight of 472.45 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
PubChem CID23803951
Molecular FormulaC23H26BrN3OS
Molecular Weight472.45 g/mol
Exact Mass471.10
IUPAC NameN-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESCCC(C)(C)C1CCc2nc(SCC(=O)Nc3ccccc3Br)c(C#N)cc2C1
InChIInChI=1S/C23H26BrN3OS/c1-4-23(2,3)17-9-10-19-15(12-17)11-16(13-25)22(27-19)29-14-21(28)26-20-8-6-5-7-18(20)24/h5-8,11,17H,4,9-10,12,14H2,1-3H3,(H,26,28)
InChIKeyYCVLTATYWBTCKW-UHFFFAOYSA-N
XLogP5.99
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23861164
2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23803955
2-[[(6S)-3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 1025513
2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide
CID 3327311
3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23861419
2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 125117671
N-(2-bromophenyl)-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetamide
CID 3318729
N-(2-bromophenyl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide
CID 43812451
3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 23861457
N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 28963297
6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23917336
6-tert-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23804309

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (CID 23803951) is N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is CCC(C)(C)C1CCc2nc(SCC(=O)Nc3ccccc3Br)c(C#N)cc2C1.
What is the InChIKey of N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The InChIKey is YCVLTATYWBTCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3OS/c1-4-23(2,3)17-9-10-19-15(12-17)11-16(13-25)22(27-19)29-14-21(28)26-20-8-6-5-7-18(20)24/h5-8,11,17H,4,9-10,12,14H2,1-3H3,(H,26,28).
What are the key properties of N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 472.45 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23803951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).