2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole

C26H22N4OS — CID 45139632

IUPAC2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole
SMILESc1cc(C2=NCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCN4)cc3s2)cc1
InChIInChI=1S/C26H22N4OS/c1-2-20(26-29-13-14-30-26)16-24-19(1)15-23(32-24)17-3-7-21(8-4-17)31-22-9-5-18(6-10-22)25-27-11-12-28-25/h1-10,15-16H,11-14H2,(H,27,28)(H,29,30)
InChIKeyZERNLNLWGRIFNZ-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.06
Rot. Bonds5

About 2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole

2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole (PubChem CID 45139632) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole
PubChem CID45139632
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole
SMILESc1cc(C2=NCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCN4)cc3s2)cc1
InChIInChI=1S/C26H22N4OS/c1-2-20(26-29-13-14-30-26)16-24-19(1)15-23(32-24)17-3-7-21(8-4-17)31-22-9-5-18(6-10-22)25-27-11-12-28-25/h1-10,15-16H,11-14H2,(H,27,28)(H,29,30)
InChIKeyZERNLNLWGRIFNZ-UHFFFAOYSA-N
XLogP5.06
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole (CID 45139632) is 2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole is c1cc(C2=NCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCN4)cc3s2)cc1.
What is the InChIKey of 2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole?
The InChIKey is ZERNLNLWGRIFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c1-2-20(26-29-13-14-30-26)16-24-19(1)15-23(32-24)17-3-7-21(8-4-17)31-22-9-5-18(6-10-22)25-27-11-12-28-25/h1-10,15-16H,11-14H2,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole?
2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole has a molecular weight of 438.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]phenoxy]phenyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 45139632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).