(E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide

C25H19BrFNO4S2 — CID 21198667

IUPAC(E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1cc(F)ccc1Cc1cc2ccccc2s1
InChIInChI=1S/C25H19BrFNO4S2/c1-32-22-10-8-19(26)15-24(22)34(30,31)28-25(29)11-7-16-12-20(27)9-6-17(16)13-21-14-18-4-2-3-5-23(18)33-21/h2-12,14-15H,13H2,1H3,(H,28,29)/b11-7+
InChIKeyAXGJHKXUQMEJMJ-YRNVUSSQSA-N
MW560.47 g/mol
LogP5.92
Rot. Bonds7

About (E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide

(E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide (PubChem CID 21198667) has the molecular formula C25H19BrFNO4S2 and a molecular weight of 560.47 g/mol. Its IUPAC name is (E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
PubChem CID21198667
Molecular FormulaC25H19BrFNO4S2
Molecular Weight560.47 g/mol
Exact Mass558.99
IUPAC Name(E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1cc(F)ccc1Cc1cc2ccccc2s1
InChIInChI=1S/C25H19BrFNO4S2/c1-32-22-10-8-19(26)15-24(22)34(30,31)28-25(29)11-7-16-12-20(27)9-6-17(16)13-21-14-18-4-2-3-5-23(18)33-21/h2-12,14-15H,13H2,1H3,(H,28,29)/b11-7+
InChIKeyAXGJHKXUQMEJMJ-YRNVUSSQSA-N
XLogP5.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 70231075
CID 70231075
3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 70231335
(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
CID 23017029
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 86264013
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 3338013
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1395605
3-(5-bromo-2-methoxyphenyl)-N-pyridin-3-ylsulfonylprop-2-enamide
CID 71894423
5-bromo-N-(3,5-difluorophenyl)-2-methoxybenzenesulfonamide
CID 35940097
N'-(5-bromo-2-methoxyphenyl)sulfonylbenzohydrazide
CID 26966791
1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 43090832
N-(2-benzoylphenyl)-5-bromo-2-methoxybenzenesulfonamide
CID 100743808
N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76890361

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide (CID 21198667) is (E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide is COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1cc(F)ccc1Cc1cc2ccccc2s1.
What is the InChIKey of (E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?
The InChIKey is AXGJHKXUQMEJMJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H19BrFNO4S2/c1-32-22-10-8-19(26)15-24(22)34(30,31)28-25(29)11-7-16-12-20(27)9-6-17(16)13-21-14-18-4-2-3-5-23(18)33-21/h2-12,14-15H,13H2,1H3,(H,28,29)/b11-7+.
What are the key properties of (E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?
(E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide has a molecular weight of 560.47 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 21198667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).