[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

C19H13ClF2N2O3S — CID 55998781

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2nc(Cl)ccc2c1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H13ClF2N2O3S/c20-16-8-2-11-9-12(1-7-15(11)24-16)18(26)27-10-17(25)23-13-3-5-14(6-4-13)28-19(21)22/h1-9,19H,10H2,(H,23,25)
InChIKeyYZCRVNUOLUDCKL-UHFFFAOYSA-N
MW422.84 g/mol
LogP5.00
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (PubChem CID 55998781) has the molecular formula C19H13ClF2N2O3S and a molecular weight of 422.84 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
PubChem CID55998781
Molecular FormulaC19H13ClF2N2O3S
Molecular Weight422.84 g/mol
Exact Mass422.03
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2nc(Cl)ccc2c1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H13ClF2N2O3S/c20-16-8-2-11-9-12(1-7-15(11)24-16)18(26)27-10-17(25)23-13-3-5-14(6-4-13)28-19(21)22/h1-9,19H,10H2,(H,23,25)
InChIKeyYZCRVNUOLUDCKL-UHFFFAOYSA-N
XLogP5.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730169
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190429
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730099
[2-(dicyclopropylmethylamino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998119
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998914
[2-oxo-2-(2-phenylanilino)ethyl] 2-chloroquinoline-6-carboxylate
CID 55730349
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
CID 55504987
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8543856
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2354785
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999322
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2391516
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2354784

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (CID 55998781) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is O=C(COC(=O)c1ccc2nc(Cl)ccc2c1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The InChIKey is YZCRVNUOLUDCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O3S/c20-16-8-2-11-9-12(1-7-15(11)24-16)18(26)27-10-17(25)23-13-3-5-14(6-4-13)28-19(21)22/h1-9,19H,10H2,(H,23,25).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate has a molecular weight of 422.84 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55998781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).