3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one

C20H17Cl2N3O4S2 — CID 147317463

IUPAC3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccc(S(=O)(=O)Cc3nncs3)cc2CC1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O4S2/c21-14-1-4-18(16(22)9-14)29-6-5-12-7-13-8-15(2-3-17(13)24-20(12)26)31(27,28)10-19-25-23-11-30-19/h1-4,8-9,11-12H,5-7,10H2,(H,24,26)
InChIKeyCZDNFNGVGGZQEZ-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.40
Rot. Bonds7

About 3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one

3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 147317463) has the molecular formula C20H17Cl2N3O4S2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID147317463
Molecular FormulaC20H17Cl2N3O4S2
Molecular Weight498.41 g/mol
Exact Mass497.00
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccc(S(=O)(=O)Cc3nncs3)cc2CC1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O4S2/c21-14-1-4-18(16(22)9-14)29-6-5-12-7-13-8-15(2-3-17(13)24-20(12)26)31(27,28)10-19-25-23-11-30-19/h1-4,8-9,11-12H,5-7,10H2,(H,24,26)
InChIKeyCZDNFNGVGGZQEZ-UHFFFAOYSA-N
XLogP4.40
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonic acid
CID 87467256
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
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
1-[4-(2,4-dichlorophenoxy)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55957727
6-[3-(2,4-dichlorophenoxy)propylamino]-N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 133329073
5-[(3-chlorophenyl)methylsulfonyl]-1,3-dihydroindol-2-one
CID 18179822
bis[2-(2,4-dichlorophenoxy)ethyl]-trihydroxy-λ5-phosphane
CID 67683107
4-[2-(2,4-dichlorophenoxy)ethyl]-3-propan-2-ylpiperazin-2-one
CID 56574948
[(Z)-[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 134101638
1-[2-(2,4-dichlorophenoxy)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 17358154

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one (CID 147317463) is 3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one is O=C1Nc2ccc(S(=O)(=O)Cc3nncs3)cc2CC1CCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is CZDNFNGVGGZQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4S2/c21-14-1-4-18(16(22)9-14)29-6-5-12-7-13-8-15(2-3-17(13)24-20(12)26)31(27,28)10-19-25-23-11-30-19/h1-4,8-9,11-12H,5-7,10H2,(H,24,26).
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one?
3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 498.41 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethyl]-6-(1,3,4-thiadiazol-2-ylmethylsulfonyl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 147317463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).