[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C20H16BrN3O3S — CID 40578201

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H16BrN3O3S/c1-12-8-13(21)6-7-18(12)28-11-19(26)27-10-17(25)14(9-22)20-23-15-4-2-3-5-16(15)24-20/h2-8,14H,10-11H2,1H3,(H,23,24)
InChIKeyLVUPKEFNVNQNJF-UHFFFAOYSA-N
MW458.34 g/mol
LogP4.15
Rot. Bonds7

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 40578201) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID40578201
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H16BrN3O3S/c1-12-8-13(21)6-7-18(12)28-11-19(26)27-10-17(25)14(9-22)20-23-15-4-2-3-5-16(15)24-20/h2-8,14H,10-11H2,1H3,(H,23,24)
InChIKeyLVUPKEFNVNQNJF-UHFFFAOYSA-N
XLogP4.15
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 40578201) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is LVUPKEFNVNQNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c1-12-8-13(21)6-7-18(12)28-11-19(26)27-10-17(25)14(9-22)20-23-15-4-2-3-5-16(15)24-20/h2-8,14H,10-11H2,1H3,(H,23,24).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 458.34 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 40578201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).