(E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide

C15H12BrF2NOS — CID 9221155

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccc(Br)s1)c1ccc(F)cc1F
InChIInChI=1S/C15H12BrF2NOS/c1-9(12-5-2-10(17)8-13(12)18)19-15(20)7-4-11-3-6-14(16)21-11/h2-9H,1H3,(H,19,20)/b7-4+/t9-/m0/s1
InChIKeyJEGBPFJZWXAKMD-IYNCYZAOSA-N
MW372.23 g/mol
LogP4.68
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide (PubChem CID 9221155) has the molecular formula C15H12BrF2NOS and a molecular weight of 372.23 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide
PubChem CID9221155
Molecular FormulaC15H12BrF2NOS
Molecular Weight372.23 g/mol
Exact Mass370.98
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccc(Br)s1)c1ccc(F)cc1F
InChIInChI=1S/C15H12BrF2NOS/c1-9(12-5-2-10(17)8-13(12)18)19-15(20)7-4-11-3-6-14(16)21-11/h2-9H,1H3,(H,19,20)/b7-4+/t9-/m0/s1
InChIKeyJEGBPFJZWXAKMD-IYNCYZAOSA-N
XLogP4.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8782179
(E)-N-[1-(2,4-difluorophenyl)ethyl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 42907058
3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252920
(E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 103716625
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
N-[1-(2,4-difluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51150419
N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]prop-2-enamide
CID 166408340
N-[1-(2,4-difluorophenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103732061
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076
3-bromo-4-chloro-N-[1-(2,4-difluorophenyl)ethyl]benzamide
CID 107999356
5-bromo-N-[1-(2,4-difluorophenyl)ethyl]furan-2-carboxamide
CID 51150401
2,5-dibromo-N-[1-(2,4-difluorophenyl)ethyl]benzamide
CID 114371082

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide (CID 9221155) is (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1ccc(Br)s1)c1ccc(F)cc1F.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide?
The InChIKey is JEGBPFJZWXAKMD-IYNCYZAOSA-N. The full InChI is InChI=1S/C15H12BrF2NOS/c1-9(12-5-2-10(17)8-13(12)18)19-15(20)7-4-11-3-6-14(16)21-11/h2-9H,1H3,(H,19,20)/b7-4+/t9-/m0/s1.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide has a molecular weight of 372.23 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9221155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).