2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide

C24H21F3N2O2S — CID 22498548

IUPAC2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide
SMILESC=C(C(=O)Nc1cccc(C)n1)c1ccc(Sc2ccccc2OCC)c(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O2S/c1-4-31-19-9-5-6-10-21(19)32-20-13-12-17(14-18(20)24(25,26)27)16(3)23(30)29-22-11-7-8-15(2)28-22/h5-14H,3-4H2,1-2H3,(H,28,29,30)
InChIKeyRLDOJTVZBCSDSU-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.61
Rot. Bonds7

About 2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide

2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide (PubChem CID 22498548) has the molecular formula C24H21F3N2O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide
PubChem CID22498548
Molecular FormulaC24H21F3N2O2S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide
SMILESC=C(C(=O)Nc1cccc(C)n1)c1ccc(Sc2ccccc2OCC)c(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O2S/c1-4-31-19-9-5-6-10-21(19)32-20-13-12-17(14-18(20)24(25,26)27)16(3)23(30)29-22-11-7-8-15(2)28-22/h5-14H,3-4H2,1-2H3,(H,28,29,30)
InChIKeyRLDOJTVZBCSDSU-UHFFFAOYSA-N
XLogP6.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide?
The IUPAC name of 2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide (CID 22498548) is 2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for 2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide?
The canonical SMILES for 2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide is C=C(C(=O)Nc1cccc(C)n1)c1ccc(Sc2ccccc2OCC)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide?
The InChIKey is RLDOJTVZBCSDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2S/c1-4-31-19-9-5-6-10-21(19)32-20-13-12-17(14-18(20)24(25,26)27)16(3)23(30)29-22-11-7-8-15(2)28-22/h5-14H,3-4H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide?
2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide has a molecular weight of 458.51 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-(6-methyl-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 22498548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).