2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C21H18F3N3O2S — CID 15945161

IUPAC2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1cc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12
InChIInChI=1S/C21H18F3N3O2S/c1-11-9-18(27-15-6-4-3-5-13(11)15)30-12(2)21(29)25-10-17(28)26-16-8-7-14(22)19(23)20(16)24/h3-9,12H,10H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyRJKGBXJWFMTDPX-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.20
Rot. Bonds6

About 2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 15945161) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID15945161
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1cc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12
InChIInChI=1S/C21H18F3N3O2S/c1-11-9-18(27-15-6-4-3-5-13(11)15)30-12(2)21(29)25-10-17(28)26-16-8-7-14(22)19(23)20(16)24/h3-9,12H,10H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyRJKGBXJWFMTDPX-UHFFFAOYSA-N
XLogP4.20
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of 2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 15945161) is 2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for 2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for 2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is Cc1cc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12.
What is the InChIKey of 2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is RJKGBXJWFMTDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-11-9-18(27-15-6-4-3-5-13(11)15)30-12(2)21(29)25-10-17(28)26-16-8-7-14(22)19(23)20(16)24/h3-9,12H,10H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 433.46 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylquinolin-2-yl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 15945161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).