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

C27H25Cl2N3O3S — CID 98221111

IUPACN-(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
SMILESCOc1ccc(Cl)cc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H25Cl2N3O3S/c1-27(2)11-20-25(21(33)12-27)24(15-4-6-16(28)7-5-15)18(13-30)26(32-20)36-14-23(34)31-19-10-17(29)8-9-22(19)35-3/h4-10,24,32H,11-12,14H2,1-3H3,(H,31,34)/t24-/m1/s1
InChIKeyPJLQCKDCOWHIQD-XMMPIXPASA-N
MW542.49 g/mol
LogP6.44
Rot. Bonds6

About 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

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 (PubChem CID 98221111) has the molecular formula C27H25Cl2N3O3S and a molecular weight of 542.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID98221111
Molecular FormulaC27H25Cl2N3O3S
Molecular Weight542.49 g/mol
Exact Mass541.10
IUPAC NameN-(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
SMILESCOc1ccc(Cl)cc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H25Cl2N3O3S/c1-27(2)11-20-25(21(33)12-27)24(15-4-6-16(28)7-5-15)18(13-30)26(32-20)36-14-23(34)31-19-10-17(29)8-9-22(19)35-3/h4-10,24,32H,11-12,14H2,1-3H3,(H,31,34)/t24-/m1/s1
InChIKeyPJLQCKDCOWHIQD-XMMPIXPASA-N
XLogP6.44
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
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-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 3826086
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
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-[[(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
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
ethyl 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
CID 661554
2-[[(4R)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518766
2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518790
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3540238
2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 51518785

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)cc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 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?
The InChIKey is PJLQCKDCOWHIQD-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25Cl2N3O3S/c1-27(2)11-20-25(21(33)12-27)24(15-4-6-16(28)7-5-15)18(13-30)26(32-20)36-14-23(34)31-19-10-17(29)8-9-22(19)35-3/h4-10,24,32H,11-12,14H2,1-3H3,(H,31,34)/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 542.49 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98221111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).