[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate

C21H13N3O2S — CID 6008396

IUPAC[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate
SMILESN#C/C(=C\c1ccc(OC(=O)c2cccs2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H13N3O2S/c22-13-15(20-23-17-4-1-2-5-18(17)24-20)12-14-7-9-16(10-8-14)26-21(25)19-6-3-11-27-19/h1-12H,(H,23,24)/b15-12+
InChIKeyVREDDKIROIPOFU-NTCAYCPXSA-N
MW371.42 g/mol
LogP4.91
Rot. Bonds4

About [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate

[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate (PubChem CID 6008396) has the molecular formula C21H13N3O2S and a molecular weight of 371.42 g/mol. Its IUPAC name is [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate
PubChem CID6008396
Molecular FormulaC21H13N3O2S
Molecular Weight371.42 g/mol
Exact Mass371.07
IUPAC Name[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate
SMILESN#C/C(=C\c1ccc(OC(=O)c2cccs2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H13N3O2S/c22-13-15(20-23-17-4-1-2-5-18(17)24-20)12-14-7-9-16(10-8-14)26-21(25)19-6-3-11-27-19/h1-12H,(H,23,24)/b15-12+
InChIKeyVREDDKIROIPOFU-NTCAYCPXSA-N
XLogP4.91
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate (CID 6008396) is [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate is N#C/C(=C\c1ccc(OC(=O)c2cccs2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate?
The InChIKey is VREDDKIROIPOFU-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H13N3O2S/c22-13-15(20-23-17-4-1-2-5-18(17)24-20)12-14-7-9-16(10-8-14)26-21(25)19-6-3-11-27-19/h1-12H,(H,23,24)/b15-12+.
What are the key properties of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6008396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).