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

C38H31N3OS2 — CID 177293339

IUPAC1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole
SMILESCC(C)(C)c1ccnc(-c2cc3ccsc3c3sc(Oc4cccc(N5CN(c6ccccc6)c6ccccc65)c4)cc23)c1
InChIInChI=1S/C38H31N3OS2/c1-38(2,3)26-16-18-39-32(21-26)30-20-25-17-19-43-36(25)37-31(30)23-35(44-37)42-29-13-9-12-28(22-29)41-24-40(27-10-5-4-6-11-27)33-14-7-8-15-34(33)41/h4-23H,24H2,1-3H3
InChIKeyWYFBVOSCJJXPAE-UHFFFAOYSA-N
MW609.82 g/mol
LogP11.52
Rot. Bonds5

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

1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole (PubChem CID 177293339) has the molecular formula C38H31N3OS2 and a molecular weight of 609.82 g/mol. Its IUPAC name is 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole.

Molecular Properties

Compound Name1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole
PubChem CID177293339
Molecular FormulaC38H31N3OS2
Molecular Weight609.82 g/mol
Exact Mass609.19
IUPAC Name1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole
SMILESCC(C)(C)c1ccnc(-c2cc3ccsc3c3sc(Oc4cccc(N5CN(c6ccccc6)c6ccccc65)c4)cc23)c1
InChIInChI=1S/C38H31N3OS2/c1-38(2,3)26-16-18-39-32(21-26)30-20-25-17-19-43-36(25)37-31(30)23-35(44-37)42-29-13-9-12-28(22-29)41-24-40(27-10-5-4-6-11-27)33-14-7-8-15-34(33)41/h4-23H,24H2,1-3H3
InChIKeyWYFBVOSCJJXPAE-UHFFFAOYSA-N
XLogP11.52
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole
CID 177293274
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
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-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine
CID 177293072
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
10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
CID 168857572
5-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6H-benzimidazolo[1,2-c]quinazoline
CID 162771849
1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole
CID 155651329
1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole
CID 155794717
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155652676

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole?
The IUPAC name of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole (CID 177293339) is 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole.
What is the SMILES notation for 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole?
The canonical SMILES for 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole is CC(C)(C)c1ccnc(-c2cc3ccsc3c3sc(Oc4cccc(N5CN(c6ccccc6)c6ccccc65)c4)cc23)c1.
What is the InChIKey of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole?
The InChIKey is WYFBVOSCJJXPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3OS2/c1-38(2,3)26-16-18-39-32(21-26)30-20-25-17-19-43-36(25)37-31(30)23-35(44-37)42-29-13-9-12-28(22-29)41-24-40(27-10-5-4-6-11-27)33-14-7-8-15-34(33)41/h4-23H,24H2,1-3H3.
What are the key properties of 1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole?
1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole has a molecular weight of 609.82 g/mol, XLogP of 11.52, 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[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole is sourced from PubChem (CID 177293339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).