1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole

C33H29N3OS2 — CID 177293274

IUPAC1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole
SMILES[2H]C([2H])([2H])N1CN(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)c5sccc5cc4s3)c2)c2ccccc21
InChIInChI=1S/C33H29N3OS2/c1-33(2,3)22-12-14-34-26(17-22)31-25-19-30(39-29(25)16-21-13-15-38-32(21)31)37-24-9-7-8-23(18-24)36-20-35(4)27-10-5-6-11-28(27)36/h5-19H,20H2,1-4H3/i4D3
InChIKeyHBFCHJMPMHTXPL-GKOSEXJESA-N
MW550.77 g/mol
LogP9.81
Rot. Bonds5

About 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole

1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole (PubChem CID 177293274) has the molecular formula C33H29N3OS2 and a molecular weight of 550.77 g/mol. Its IUPAC name is 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole.

Molecular Properties

Compound Name1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole
PubChem CID177293274
Molecular FormulaC33H29N3OS2
Molecular Weight550.77 g/mol
Exact Mass550.19
IUPAC Name1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole
SMILES[2H]C([2H])([2H])N1CN(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)c5sccc5cc4s3)c2)c2ccccc21
InChIInChI=1S/C33H29N3OS2/c1-33(2,3)22-12-14-34-26(17-22)31-25-19-30(39-29(25)16-21-13-15-38-32(21)31)37-24-9-7-8-23(18-24)36-20-35(4)27-10-5-6-11-28(27)36/h5-19H,20H2,1-4H3/i4D3
InChIKeyHBFCHJMPMHTXPL-GKOSEXJESA-N
XLogP9.81
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole
CID 177293185
1-[3-[[4-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-f][1]benzothiol-2-yl]oxy]phenyl]-3-(trideuteriomethyl)-2H-benzimidazole
CID 177293209
4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine
CID 177293102
1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole
CID 177293339
4-tert-butyl-2-[7-[3-(4,5-dimethyl-3-phenyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine
CID 177293317
4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine
CID 177293108
4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine
CID 177293072
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole
CID 165155015
1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848516
6-(4-tert-butyl-2-pyridinyl)-9-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene
CID 171576405
9-(4-tert-butyl-2-pyridinyl)-2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]carbazole
CID 167382027

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole?
The IUPAC name of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole (CID 177293274) is 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole.
What is the SMILES notation for 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole?
The canonical SMILES for 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole is [2H]C([2H])([2H])N1CN(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)c5sccc5cc4s3)c2)c2ccccc21.
What is the InChIKey of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole?
The InChIKey is HBFCHJMPMHTXPL-GKOSEXJESA-N. The full InChI is InChI=1S/C33H29N3OS2/c1-33(2,3)22-12-14-34-26(17-22)31-25-19-30(39-29(25)16-21-13-15-38-32(21)31)37-24-9-7-8-23(18-24)36-20-35(4)27-10-5-6-11-28(27)36/h5-19H,20H2,1-4H3/i4D3.
What are the key properties of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole?
1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole has a molecular weight of 550.77 g/mol, XLogP of 9.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole is sourced from PubChem (CID 177293274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).