N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide

C21H22BrN3O2S — CID 1108607

IUPACN-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESC[C@@H]1C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H22BrN3O2S/c1-12-15(10-23)20(25-16-8-21(2,3)9-17(26)19(12)16)28-11-18(27)24-14-6-4-13(22)5-7-14/h4-7,12,25H,8-9,11H2,1-3H3,(H,24,27)/t12-/m1/s1
InChIKeyZWPFZISKQUHBGI-GFCCVEGCSA-N
MW460.40 g/mol
LogP4.74
Rot. Bonds4

About N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 1108607) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
PubChem CID1108607
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC NameN-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESC[C@@H]1C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H22BrN3O2S/c1-12-15(10-23)20(25-16-8-21(2,3)9-17(26)19(12)16)28-11-18(27)24-14-6-4-13(22)5-7-14/h4-7,12,25H,8-9,11H2,1-3H3,(H,24,27)/t12-/m1/s1
InChIKeyZWPFZISKQUHBGI-GFCCVEGCSA-N
XLogP4.74
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 3826086
2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide
CID 3160925
2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide
CID 1290587
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 3658391
N-(4-bromophenyl)-2-[(3,5-dicyano-4-methyl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
CID 4316265
N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 1391653
2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 2941948
(4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51448236
2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 51516204
N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
CID 661013

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (CID 1108607) is N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is C[C@@H]1C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The InChIKey is ZWPFZISKQUHBGI-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-12-15(10-23)20(25-16-8-21(2,3)9-17(26)19(12)16)28-11-18(27)24-14-6-4-13(22)5-7-14/h4-7,12,25H,8-9,11H2,1-3H3,(H,24,27)/t12-/m1/s1.
What are the key properties of N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 460.40 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1108607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).