(4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C26H23BrN2O2S — CID 51448236

IUPAC(4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)NC(SCC(=O)c1ccccc1)=C(C#N)[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C26H23BrN2O2S/c1-26(2)12-20-24(21(30)13-26)23(17-8-10-18(27)11-9-17)19(14-28)25(29-20)32-15-22(31)16-6-4-3-5-7-16/h3-11,23,29H,12-13,15H2,1-2H3/t23-/m0/s1
InChIKeyHYHKSQJRBXFCSN-QHCPKHFHSA-N
MW507.45 g/mol
LogP6.13
Rot. Bonds5

About (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile

(4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 51448236) has the molecular formula C26H23BrN2O2S and a molecular weight of 507.45 g/mol. Its IUPAC name is (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID51448236
Molecular FormulaC26H23BrN2O2S
Molecular Weight507.45 g/mol
Exact Mass506.07
IUPAC Name(4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)NC(SCC(=O)c1ccccc1)=C(C#N)[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C26H23BrN2O2S/c1-26(2)12-20-24(21(30)13-26)23(17-8-10-18(27)11-9-17)19(14-28)25(29-20)32-15-22(31)16-6-4-3-5-7-16/h3-11,23,29H,12-13,15H2,1-2H3/t23-/m0/s1
InChIKeyHYHKSQJRBXFCSN-QHCPKHFHSA-N
XLogP6.13
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile 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

N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 98221080
N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 98368011
ethyl 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
CID 661554
2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3716759
N-(4-bromophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-4-propan-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 15305082
N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 3826086
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 1108607
N-benzyl-2-[[3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 2952576
N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 51500465
(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51406046
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 14737589

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 51448236) is (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)c1ccccc1)=C(C#N)[C@@H]2c1ccc(Br)cc1.
What is the InChIKey of (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is HYHKSQJRBXFCSN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23BrN2O2S/c1-26(2)12-20-24(21(30)13-26)23(17-8-10-18(27)11-9-17)19(14-28)25(29-20)32-15-22(31)16-6-4-3-5-7-16/h3-11,23,29H,12-13,15H2,1-2H3/t23-/m0/s1.
What are the key properties of (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 507.45 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 51448236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).