2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one

C20H12Br2N2O2S — CID 5022344

IUPAC2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C(=Cc1cc(Br)c(O)c(Br)c1)c1nc2ccccc2[nH]1)c1cccs1
InChIInChI=1S/C20H12Br2N2O2S/c21-13-9-11(10-14(22)19(13)26)8-12(18(25)17-6-3-7-27-17)20-23-15-4-1-2-5-16(15)24-20/h1-10,26H,(H,23,24)
InChIKeyBBIAUVLGTPVPOC-UHFFFAOYSA-N
MW504.20 g/mol
LogP6.28
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one

2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 5022344) has the molecular formula C20H12Br2N2O2S and a molecular weight of 504.20 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID5022344
Molecular FormulaC20H12Br2N2O2S
Molecular Weight504.20 g/mol
Exact Mass501.90
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C(=Cc1cc(Br)c(O)c(Br)c1)c1nc2ccccc2[nH]1)c1cccs1
InChIInChI=1S/C20H12Br2N2O2S/c21-13-9-11(10-14(22)19(13)26)8-12(18(25)17-6-3-7-27-17)20-23-15-4-1-2-5-16(15)24-20/h1-10,26H,(H,23,24)
InChIKeyBBIAUVLGTPVPOC-UHFFFAOYSA-N
XLogP6.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.20
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-(4-bromophenyl)ethenyl]thiophene-2-carboxamide
CID 2883257
(Z)-2-(1H-benzimidazol-2-yl)-1-thiophen-2-ylethenol
CID 135546030
N-(1H-benzimidazol-2-ylmethyl)thiophene-2-carboxamide
CID 751095
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230
2-(1H-benzimidazol-2-yl)-3-(3-bromophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 4552817
(E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 17457378
methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
CID 91941964
methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate
CID 4177278
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
1H-benzimidazol-2-yl-(2-bromophenyl)methanone
CID 13260204
(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 135734024
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one (CID 5022344) is 2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one is O=C(C(=Cc1cc(Br)c(O)c(Br)c1)c1nc2ccccc2[nH]1)c1cccs1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BBIAUVLGTPVPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2N2O2S/c21-13-9-11(10-14(22)19(13)26)8-12(18(25)17-6-3-7-27-17)20-23-15-4-1-2-5-16(15)24-20/h1-10,26H,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one?
2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 504.20 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5022344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).