(E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide

C14H10BrN3OS — CID 34332967

IUPAC(E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)Nn1cnc2ccccc21
InChIInChI=1S/C14H10BrN3OS/c15-13-7-5-10(20-13)6-8-14(19)17-18-9-16-11-3-1-2-4-12(11)18/h1-9H,(H,17,19)/b8-6+
InChIKeyWIGMORIARCYLNQ-SOFGYWHQSA-N
MW348.23 g/mol
LogP3.64
Rot. Bonds3

About (E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide

(E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide (PubChem CID 34332967) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is (E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide
PubChem CID34332967
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name(E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)Nn1cnc2ccccc21
InChIInChI=1S/C14H10BrN3OS/c15-13-7-5-10(20-13)6-8-14(19)17-18-9-16-11-3-1-2-4-12(11)18/h1-9H,(H,17,19)/b8-6+
InChIKeyWIGMORIARCYLNQ-SOFGYWHQSA-N
XLogP3.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.64
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)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide (CID 34332967) is (E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)Nn1cnc2ccccc21.
What is the InChIKey of (E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide?
The InChIKey is WIGMORIARCYLNQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-13-7-5-10(20-13)6-8-14(19)17-18-9-16-11-3-1-2-4-12(11)18/h1-9H,(H,17,19)/b8-6+.
What are the key properties of (E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide?
(E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide has a molecular weight of 348.23 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzimidazol-1-yl)-3-(5-bromothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 34332967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).