ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate

C20H18Cl2N2O3S — CID 51518870

IUPACethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H18Cl2N2O3S/c1-2-27-16(26)10-28-20-12(9-23)17(11-5-3-6-13(21)19(11)22)18-14(24-20)7-4-8-15(18)25/h3,5-6,17,24H,2,4,7-8,10H2,1H3/t17-/m0/s1
InChIKeyHIJXHFSWUPXIBB-KRWDZBQOSA-N
MW437.35 g/mol
LogP4.72
Rot. Bonds5

About ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate

ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate (PubChem CID 51518870) has the molecular formula C20H18Cl2N2O3S and a molecular weight of 437.35 g/mol. Its IUPAC name is ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
PubChem CID51518870
Molecular FormulaC20H18Cl2N2O3S
Molecular Weight437.35 g/mol
Exact Mass436.04
IUPAC Nameethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H18Cl2N2O3S/c1-2-27-16(26)10-28-20-12(9-23)17(11-5-3-6-13(21)19(11)22)18-14(24-20)7-4-8-15(18)25/h3,5-6,17,24H,2,4,7-8,10H2,1H3/t17-/m0/s1
InChIKeyHIJXHFSWUPXIBB-KRWDZBQOSA-N
XLogP4.72
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 51518841
2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 51518842
N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 2941816
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 98278429
2-[(4-chlorophenyl)methylsulfanyl]-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3762603
ethyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3548257
ethyl 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
CID 2908526
2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 3741665
N-(3-chlorophenyl)-2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3905184
2-[[(4R)-3-cyano-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1394367
2-methoxyethyl (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989358
butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 4261848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate (CID 51518870) is ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1.
What is the InChIKey of ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
The InChIKey is HIJXHFSWUPXIBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S/c1-2-27-16(26)10-28-20-12(9-23)17(11-5-3-6-13(21)19(11)22)18-14(24-20)7-4-8-15(18)25/h3,5-6,17,24H,2,4,7-8,10H2,1H3/t17-/m0/s1.
What are the key properties of ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate has a molecular weight of 437.35 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 51518870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).