(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide

C15H14BrNO3S2 — CID 26811859

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C15H14BrNO3S2/c1-10-3-6-12(22(2,19)20)9-13(10)17-15(18)8-5-11-4-7-14(16)21-11/h3-9H,1-2H3,(H,17,18)/b8-5+
InChIKeyAMZYGLAXSQUOMZ-VMPITWQZSA-N
MW400.32 g/mol
LogP3.87
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide (PubChem CID 26811859) has the molecular formula C15H14BrNO3S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide
PubChem CID26811859
Molecular FormulaC15H14BrNO3S2
Molecular Weight400.32 g/mol
Exact Mass398.96
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C15H14BrNO3S2/c1-10-3-6-12(22(2,19)20)9-13(10)17-15(18)8-5-11-4-7-14(16)21-11/h3-9H,1-2H3,(H,17,18)/b8-5+
InChIKeyAMZYGLAXSQUOMZ-VMPITWQZSA-N
XLogP3.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.87
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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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(2-chloro-5-methylsulfonylphenyl)prop-2-enamide
CID 26860253
(E)-N-(2-bromo-4-methylphenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 26524126
(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 26575565
4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43239577
(E)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6213936
(E)-N-(2-chloro-5-methylsulfonylphenyl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 17413794
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712603
5-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474334
(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252
(E)-3-(5-bromothiophen-2-yl)-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 55715150
(E)-3-(5-bromothiophen-2-yl)-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498177
(E)-N-(2-methyl-5-methylsulfonylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41466557

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide (CID 26811859) is (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide is Cc1ccc(S(C)(=O)=O)cc1NC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is AMZYGLAXSQUOMZ-VMPITWQZSA-N. The full InChI is InChI=1S/C15H14BrNO3S2/c1-10-3-6-12(22(2,19)20)9-13(10)17-15(18)8-5-11-4-7-14(16)21-11/h3-9H,1-2H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 400.32 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 26811859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).