N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide

C28H27ClN4O3S — CID 3826086

IUPACN-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(Cl)cc3)C3=C(CC(C)(C)CC3=O)N2)cc1
InChIInChI=1S/C28H27ClN4O3S/c1-16(34)31-19-8-10-20(11-9-19)32-24(36)15-37-27-21(14-30)25(17-4-6-18(29)7-5-17)26-22(33-27)12-28(2,3)13-23(26)35/h4-11,25,33H,12-13,15H2,1-3H3,(H,31,34)(H,32,36)
InChIKeyNWZXNPDZHWZTRK-UHFFFAOYSA-N
MW535.07 g/mol
LogP5.74
Rot. Bonds6

About N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 3826086) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
PubChem CID3826086
Molecular FormulaC28H27ClN4O3S
Molecular Weight535.07 g/mol
Exact Mass534.15
IUPAC NameN-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(Cl)cc3)C3=C(CC(C)(C)CC3=O)N2)cc1
InChIInChI=1S/C28H27ClN4O3S/c1-16(34)31-19-8-10-20(11-9-19)32-24(36)15-37-27-21(14-30)25(17-4-6-18(29)7-5-17)26-22(33-27)12-28(2,3)13-23(26)35/h4-11,25,33H,12-13,15H2,1-3H3,(H,31,34)(H,32,36)
InChIKeyNWZXNPDZHWZTRK-UHFFFAOYSA-N
XLogP5.74
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-chlorophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3540238
N-(5-chloro-2-methoxyphenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 98221111
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
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-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 1108607
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
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-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 51520165
2-[[(4R)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 51518853

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(Cl)cc3)C3=C(CC(C)(C)CC3=O)N2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The InChIKey is NWZXNPDZHWZTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c1-16(34)31-19-8-10-20(11-9-19)32-24(36)15-37-27-21(14-30)25(17-4-6-18(29)7-5-17)26-22(33-27)12-28(2,3)13-23(26)35/h4-11,25,33H,12-13,15H2,1-3H3,(H,31,34)(H,32,36).
What are the key properties of N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 535.07 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3826086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).