3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one

C21H19Cl2N3O5S2 — CID 162171148

IUPAC3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1nc(CS(=O)(=O)c2ccc3c(c2)CC(CCOc2ccc(Cl)cc2Cl)C(=O)N3)ns1
InChIInChI=1S/C21H19Cl2N3O5S2/c1-30-21-25-19(26-32-21)11-33(28,29)15-3-4-17-13(9-15)8-12(20(27)24-17)6-7-31-18-5-2-14(22)10-16(18)23/h2-5,9-10,12H,6-8,11H2,1H3,(H,24,27)
InChIKeyZNUPGYCMTGOSRA-UHFFFAOYSA-N
MW528.44 g/mol
LogP4.41
Rot. Bonds8

About 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one

3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 162171148) has the molecular formula C21H19Cl2N3O5S2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID162171148
Molecular FormulaC21H19Cl2N3O5S2
Molecular Weight528.44 g/mol
Exact Mass527.01
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1nc(CS(=O)(=O)c2ccc3c(c2)CC(CCOc2ccc(Cl)cc2Cl)C(=O)N3)ns1
InChIInChI=1S/C21H19Cl2N3O5S2/c1-30-21-25-19(26-32-21)11-33(28,29)15-3-4-17-13(9-15)8-12(20(27)24-17)6-7-31-18-5-2-14(22)10-16(18)23/h2-5,9-10,12H,6-8,11H2,1H3,(H,24,27)
InChIKeyZNUPGYCMTGOSRA-UHFFFAOYSA-N
XLogP4.41
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 147317463
3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid
CID 87467256
3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 15951922
3-[2-(2,4-dichlorophenoxy)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 59347425
[3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite
CID 143333880
2,4-dichloro-1-[3-(4-methoxyphenoxy)propoxy]benzene
CID 2252113
7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 15612102
3-ethyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide;bis(3-ethyl-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide);methane
CID 157183746
4-[2-(2,4-dichlorophenoxy)ethyl]-3-propan-2-ylpiperazin-2-one
CID 56574948
1-[2-(2,4-dichlorophenoxy)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 17358154
5-[(3-chlorophenyl)methylsulfonyl]-1,3-dihydroindol-2-one
CID 18179822
(2S)-N-[3-(2,4-dichlorophenoxy)propyl]-5-oxopyrrolidine-2-carboxamide
CID 95040802

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one (CID 162171148) is 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one is COc1nc(CS(=O)(=O)c2ccc3c(c2)CC(CCOc2ccc(Cl)cc2Cl)C(=O)N3)ns1.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ZNUPGYCMTGOSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5S2/c1-30-21-25-19(26-32-21)11-33(28,29)15-3-4-17-13(9-15)8-12(20(27)24-17)6-7-31-18-5-2-14(22)10-16(18)23/h2-5,9-10,12H,6-8,11H2,1H3,(H,24,27).
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one?
3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 528.44 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethyl]-6-[(5-methoxy-1,2,4-thiadiazol-3-yl)methylsulfonyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 162171148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).