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

C27H26ClN3O3S — CID 3658391

IUPACN-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(C2C(C#N)=C(SCC(=O)Nc3ccc(Cl)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H26ClN3O3S/c1-27(2)12-21-25(22(32)13-27)24(16-4-10-19(34-3)11-5-16)20(14-29)26(31-21)35-15-23(33)30-18-8-6-17(28)7-9-18/h4-11,24,31H,12-13,15H2,1-3H3,(H,30,33)
InChIKeyQPFKAEOIDPYECC-UHFFFAOYSA-N
MW508.04 g/mol
LogP5.79
Rot. Bonds6

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

N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 3658391) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
PubChem CID3658391
Molecular FormulaC27H26ClN3O3S
Molecular Weight508.04 g/mol
Exact Mass507.14
IUPAC NameN-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(C2C(C#N)=C(SCC(=O)Nc3ccc(Cl)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H26ClN3O3S/c1-27(2)12-21-25(22(32)13-27)24(16-4-10-19(34-3)11-5-16)20(14-29)26(31-21)35-15-23(33)30-18-8-6-17(28)7-9-18/h4-11,24,31H,12-13,15H2,1-3H3,(H,30,33)
InChIKeyQPFKAEOIDPYECC-UHFFFAOYSA-N
XLogP5.79
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(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-(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
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
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
ethyl 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
CID 661554
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3540238
(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51406046
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-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1142216
methyl (3R,4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988706

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is COc1ccc(C2C(C#N)=C(SCC(=O)Nc3ccc(Cl)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The InChIKey is QPFKAEOIDPYECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-27(2)12-21-25(22(32)13-27)24(16-4-10-19(34-3)11-5-16)20(14-29)26(31-21)35-15-23(33)30-18-8-6-17(28)7-9-18/h4-11,24,31H,12-13,15H2,1-3H3,(H,30,33).
What are the key properties of N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 508.04 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3658391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).