(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide

C18H18BrFN2O2S — CID 26266116

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C18H18BrFN2O2S/c1-2-22(18(24)10-8-15-7-9-16(19)25-15)12-17(23)21-11-13-3-5-14(20)6-4-13/h3-10H,2,11-12H2,1H3,(H,21,23)/b10-8+
InChIKeyGXGMAFCJTHPKDR-CSKARUKUSA-N
MW425.32 g/mol
LogP3.83
Rot. Bonds7

About (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide (PubChem CID 26266116) has the molecular formula C18H18BrFN2O2S and a molecular weight of 425.32 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
PubChem CID26266116
Molecular FormulaC18H18BrFN2O2S
Molecular Weight425.32 g/mol
Exact Mass424.03
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C18H18BrFN2O2S/c1-2-22(18(24)10-8-15-7-9-16(19)25-15)12-17(23)21-11-13-3-5-14(20)6-4-13/h3-10H,2,11-12H2,1H3,(H,21,23)/b10-8+
InChIKeyGXGMAFCJTHPKDR-CSKARUKUSA-N
XLogP3.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 55343844
3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 79380946
(E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 16563281
5-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 27821732
2-(4-bromophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 27821749
1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
CID 3851579
(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55618491
2-[[2-(2-bromophenoxy)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 112777984
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 18113075
3-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-methylindole-2-carboxamide
CID 55790270
(2S)-2-amino-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide;hydrochloride
CID 119266584
N,5-diethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methylthiophene-2-carboxamide
CID 18079934

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide (CID 26266116) is (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide?
The InChIKey is GXGMAFCJTHPKDR-CSKARUKUSA-N. The full InChI is InChI=1S/C18H18BrFN2O2S/c1-2-22(18(24)10-8-15-7-9-16(19)25-15)12-17(23)21-11-13-3-5-14(20)6-4-13/h3-10H,2,11-12H2,1H3,(H,21,23)/b10-8+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide has a molecular weight of 425.32 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 26266116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).