(E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one

C18H16BrN3O2S — CID 17457378

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C(=C/c1cc(Br)cs1)c1nc2ccccc2[nH]1)N1CCOCC1
InChIInChI=1S/C18H16BrN3O2S/c19-12-9-13(25-11-12)10-14(18(23)22-5-7-24-8-6-22)17-20-15-3-1-2-4-16(15)21-17/h1-4,9-11H,5-8H2,(H,20,21)/b14-10+
InChIKeyYMUFXGNBONGSCI-GXDHUFHOSA-N
MW418.32 g/mol
LogP3.79
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one

(E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 17457378) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
PubChem CID17457378
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C(=C/c1cc(Br)cs1)c1nc2ccccc2[nH]1)N1CCOCC1
InChIInChI=1S/C18H16BrN3O2S/c19-12-9-13(25-11-12)10-14(18(23)22-5-7-24-8-6-22)17-20-15-3-1-2-4-16(15)21-17/h1-4,9-11H,5-8H2,(H,20,21)/b14-10+
InChIKeyYMUFXGNBONGSCI-GXDHUFHOSA-N
XLogP3.79
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one (CID 17457378) is (E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one is O=C(/C(=C/c1cc(Br)cs1)c1nc2ccccc2[nH]1)N1CCOCC1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is YMUFXGNBONGSCI-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c19-12-9-13(25-11-12)10-14(18(23)22-5-7-24-8-6-22)17-20-15-3-1-2-4-16(15)21-17/h1-4,9-11H,5-8H2,(H,20,21)/b14-10+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one?
(E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 418.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(4-bromothiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 17457378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).