(E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile

C20H12BrN3OS — CID 2270969

IUPAC(E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(Br)c1
InChIInChI=1S/C20H12BrN3OS/c21-15-5-3-4-13(10-15)14(12-22)11-16-8-9-19(25-16)26-20-23-17-6-1-2-7-18(17)24-20/h1-11H,(H,23,24)/b14-11-
InChIKeyVAVJOHHZZBATAJ-KAMYIIQDSA-N
MW422.31 g/mol
LogP6.13
Rot. Bonds4

About (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile

(E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile (PubChem CID 2270969) has the molecular formula C20H12BrN3OS and a molecular weight of 422.31 g/mol. Its IUPAC name is (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile
PubChem CID2270969
Molecular FormulaC20H12BrN3OS
Molecular Weight422.31 g/mol
Exact Mass420.99
IUPAC Name(E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(Br)c1
InChIInChI=1S/C20H12BrN3OS/c21-15-5-3-4-13(10-15)14(12-22)11-16-8-9-19(25-16)26-20-23-17-6-1-2-7-18(17)24-20/h1-11H,(H,23,24)/b14-11-
InChIKeyVAVJOHHZZBATAJ-KAMYIIQDSA-N
XLogP6.13
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.31
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile (CID 2270969) is (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(Br)c1.
What is the InChIKey of (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile?
The InChIKey is VAVJOHHZZBATAJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H12BrN3OS/c21-15-5-3-4-13(10-15)14(12-22)11-16-8-9-19(25-16)26-20-23-17-6-1-2-7-18(17)24-20/h1-11H,(H,23,24)/b14-11-.
What are the key properties of (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile?
(E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile has a molecular weight of 422.31 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-(3-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 2270969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).