S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate

C19H17Cl3N2O4S2 — CID 24876892

IUPACS-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIInChI=1S/C19H17Cl3N2O4S2/c1-30(27,28)13-4-5-16(14(21)9-13)23-17(25)10-29-19(26)24-6-2-3-11-7-12(20)8-15(22)18(11)24/h4-5,7-9H,2-3,6,10H2,1H3,(H,23,25)
InChIKeyCKOJPIRIFOCJML-UHFFFAOYSA-N
MW507.85 g/mol
LogP5.29
Rot. Bonds4

About S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate

S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate (PubChem CID 24876892) has the molecular formula C19H17Cl3N2O4S2 and a molecular weight of 507.85 g/mol. Its IUPAC name is S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
PubChem CID24876892
Molecular FormulaC19H17Cl3N2O4S2
Molecular Weight507.85 g/mol
Exact Mass505.97
IUPAC NameS-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIInChI=1S/C19H17Cl3N2O4S2/c1-30(27,28)13-4-5-16(14(21)9-13)23-17(25)10-29-19(26)24-6-2-3-11-7-12(20)8-15(22)18(11)24/h4-5,7-9H,2-3,6,10H2,1H3,(H,23,25)
InChIKeyCKOJPIRIFOCJML-UHFFFAOYSA-N
XLogP5.29
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate (CID 24876892) is S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate is CS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1.
What is the InChIKey of S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The InChIKey is CKOJPIRIFOCJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O4S2/c1-30(27,28)13-4-5-16(14(21)9-13)23-17(25)10-29-19(26)24-6-2-3-11-7-12(20)8-15(22)18(11)24/h4-5,7-9H,2-3,6,10H2,1H3,(H,23,25).
What are the key properties of S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate has a molecular weight of 507.85 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-chloro-4-methylsulfonylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 24876892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).