2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole

C29H26N2S2 — CID 57096784

IUPAC2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole
SMILESCC(C)(C)c1ccc(-c2cccc3sc(C4=NCCN4)c(-c4csc5ccccc45)c23)cc1
InChIInChI=1S/C29H26N2S2/c1-29(2,3)19-13-11-18(12-14-19)20-8-6-10-24-25(20)26(27(33-24)28-30-15-16-31-28)22-17-32-23-9-5-4-7-21(22)23/h4-14,17H,15-16H2,1-3H3,(H,30,31)
InChIKeySUASVPGWSXSOGX-UHFFFAOYSA-N
MW466.68 g/mol
LogP8.10
Rot. Bonds3

About 2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole

2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole (PubChem CID 57096784) has the molecular formula C29H26N2S2 and a molecular weight of 466.68 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole
PubChem CID57096784
Molecular FormulaC29H26N2S2
Molecular Weight466.68 g/mol
Exact Mass466.15
IUPAC Name2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole
SMILESCC(C)(C)c1ccc(-c2cccc3sc(C4=NCCN4)c(-c4csc5ccccc45)c23)cc1
InChIInChI=1S/C29H26N2S2/c1-29(2,3)19-13-11-18(12-14-19)20-8-6-10-24-25(20)26(27(33-24)28-30-15-16-31-28)22-17-32-23-9-5-4-7-21(22)23/h4-14,17H,15-16H2,1-3H3,(H,30,31)
InChIKeySUASVPGWSXSOGX-UHFFFAOYSA-N
XLogP8.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole (CID 57096784) is 2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole is CC(C)(C)c1ccc(-c2cccc3sc(C4=NCCN4)c(-c4csc5ccccc45)c23)cc1.
What is the InChIKey of 2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole?
The InChIKey is SUASVPGWSXSOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2S2/c1-29(2,3)19-13-11-18(12-14-19)20-8-6-10-24-25(20)26(27(33-24)28-30-15-16-31-28)22-17-32-23-9-5-4-7-21(22)23/h4-14,17H,15-16H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole?
2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole has a molecular weight of 466.68 g/mol, XLogP of 8.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophen-3-yl)-4-(4-tert-butylphenyl)-1-benzothiophen-2-yl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 57096784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).