(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide

C24H23FN2O2S — CID 46564232

IUPAC(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)/C=C/c2ccc(-c3ccccc3F)s2)c(C)c1
InChIInChI=1S/C24H23FN2O2S/c1-15-12-16(2)24(17(3)13-15)27-23(29)14-26-22(28)11-9-18-8-10-21(30-18)19-6-4-5-7-20(19)25/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)/b11-9+
InChIKeyGEKLHSFTLZUZLH-PKNBQFBNSA-N
MW422.53 g/mol
LogP5.25
Rot. Bonds6

About (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide

(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide (PubChem CID 46564232) has the molecular formula C24H23FN2O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
PubChem CID46564232
Molecular FormulaC24H23FN2O2S
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC Name(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)/C=C/c2ccc(-c3ccccc3F)s2)c(C)c1
InChIInChI=1S/C24H23FN2O2S/c1-15-12-16(2)24(17(3)13-15)27-23(29)14-26-22(28)11-9-18-8-10-21(30-18)19-6-4-5-7-20(19)25/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)/b11-9+
InChIKeyGEKLHSFTLZUZLH-PKNBQFBNSA-N
XLogP5.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26713975
(Z)-N-(2,3-difluorophenyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 68715960
(E)-3-naphthalen-1-yl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 46604017
N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 72685707
(E)-N-(2,4-dimethylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667814
(E)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 55774179
N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51164289
1-[2-(2-fluorophenyl)ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 108900009
3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide
CID 74623628
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 85461562
N-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-2-fluorobenzamide
CID 112998255
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26713690

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide (CID 46564232) is (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide is Cc1cc(C)c(NC(=O)CNC(=O)/C=C/c2ccc(-c3ccccc3F)s2)c(C)c1.
What is the InChIKey of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
The InChIKey is GEKLHSFTLZUZLH-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H23FN2O2S/c1-15-12-16(2)24(17(3)13-15)27-23(29)14-26-22(28)11-9-18-8-10-21(30-18)19-6-4-5-7-20(19)25/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)/b11-9+.
What are the key properties of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide?
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide has a molecular weight of 422.53 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 46564232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).