3-Amino-2-({[1-(2-methoxyphenyl)-5-nitro-1H-benzimidazol-2-yl]sulfanyl}acetyl)but-2-enenitrile

HCID 72098685

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 875460-00-7
Standard SMILES: COc1ccccc1-n1c(SCC(=O)C(C#N)=C(C)N)nc2cc([N+](=O)[O-])ccc21
InChIKey: ZCZDCNAXGDXIDI-UHFFFAOYSA-N
Molecular formula: C20H17N5O4S
Average molar mass: 423.4 g/mol
Monoisotopic mass: 423.10012521

Names & identifiers

Preferred name: 3-Amino-2-({[1-(2-methoxyphenyl)-5-nitro-1H-benzimidazol-2-yl]sulfanyl}acetyl)but-2-enenitrile
IUPAC: 3-amino-2-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile

Names & synonyms

DTXSID001119642AKOS0336101633-Amino-2-({[1-(2-methoxyphenyl)-5-nitro-1H-benzimidazol-2-yl]sulfanyl}acetyl)but-2-enenitrile3-Amino-2-[2-[[1-(2-methoxyphenyl)-5-nitro-1H-benzimidazol-2-yl]thio]acetyl]-2-butenenitrile875460-00-7

Database identifiers

CAS: 875460-00-7
PubChem CID: 72098685
DTXSID: DTXSID001119642

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 165 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 30
Formal charge: 0
Complexity: 745

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…