methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate

C19H14F2N2O4S — CID 20937691

IUPACmethyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCC(=O)Nc2ccc(F)cc2F)[nH]c2ccccc2c1=O
InChIInChI=1S/C19H14F2N2O4S/c1-27-19(26)16-17(25)11-4-2-3-5-13(11)23-18(16)28-9-15(24)22-14-7-6-10(20)8-12(14)21/h2-8H,9H2,1H3,(H,22,24)(H,23,25)
InChIKeyUDMJPJNRKGDQNL-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.32
Rot. Bonds5

About methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate

methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 20937691) has the molecular formula C19H14F2N2O4S and a molecular weight of 404.39 g/mol. Its IUPAC name is methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID20937691
Molecular FormulaC19H14F2N2O4S
Molecular Weight404.39 g/mol
Exact Mass404.06
IUPAC Namemethyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCC(=O)Nc2ccc(F)cc2F)[nH]c2ccccc2c1=O
InChIInChI=1S/C19H14F2N2O4S/c1-27-19(26)16-17(25)11-4-2-3-5-13(11)23-18(16)28-9-15(24)22-14-7-6-10(20)8-12(14)21/h2-8H,9H2,1H3,(H,22,24)(H,23,25)
InChIKeyUDMJPJNRKGDQNL-UHFFFAOYSA-N
XLogP3.32
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937709
methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937761
methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937742
methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937719
N-(2,4-difluorophenyl)-2-(1H-indol-3-ylsulfanyl)acetamide
CID 4608475
methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937642
N-(2,4-difluorophenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922404
N-(2,4-difluorophenyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 35040661
N-(2,4-difluorophenyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide
CID 20864343
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
N-(2,4-difluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 3948917
N-(2,4-difluorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329888

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate (CID 20937691) is methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c(SCC(=O)Nc2ccc(F)cc2F)[nH]c2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is UDMJPJNRKGDQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O4S/c1-27-19(26)16-17(25)11-4-2-3-5-13(11)23-18(16)28-9-15(24)22-14-7-6-10(20)8-12(14)21/h2-8H,9H2,1H3,(H,22,24)(H,23,25).
What are the key properties of methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 20937691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).