(E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide

C15H12BrClFNOS — CID 9107544

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C15H12BrClFNOS/c1-19(9-12-4-6-14(17)21-12)15(20)7-2-10-8-11(16)3-5-13(10)18/h2-8H,9H2,1H3/b7-2+
InChIKeyLOZLANFZABTUDL-FARCUNLSSA-N
MW388.69 g/mol
LogP4.97
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide (PubChem CID 9107544) has the molecular formula C15H12BrClFNOS and a molecular weight of 388.69 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide
PubChem CID9107544
Molecular FormulaC15H12BrClFNOS
Molecular Weight388.69 g/mol
Exact Mass386.95
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C15H12BrClFNOS/c1-19(9-12-4-6-14(17)21-12)15(20)7-2-10-8-11(16)3-5-13(10)18/h2-8H,9H2,1H3/b7-2+
InChIKeyLOZLANFZABTUDL-FARCUNLSSA-N
XLogP4.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.69
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylprop-2-enamide
CID 18292787
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 9107617
4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966677
(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 51295124
(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 17440544
3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950062
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide
CID 61116554
(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 38737797
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9087906
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-4-hydroxy-N-methylbenzamide
CID 104928275
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62491611
2-(4-chlorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 78792244

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide (CID 9107544) is (E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide is CN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide?
The InChIKey is LOZLANFZABTUDL-FARCUNLSSA-N. The full InChI is InChI=1S/C15H12BrClFNOS/c1-19(9-12-4-6-14(17)21-12)15(20)7-2-10-8-11(16)3-5-13(10)18/h2-8H,9H2,1H3/b7-2+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide has a molecular weight of 388.69 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9107544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).