4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine

C31H31N3OS2 — CID 177293108

IUPAC4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine
SMILESCC1=C(C)N(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)cc5ccsc5c4s3)c2)CN1C
InChIInChI=1S/C31H31N3OS2/c1-19-20(2)34(18-33(19)6)23-8-7-9-24(16-23)35-28-17-26-25(14-21-11-13-36-29(21)30(26)37-28)27-15-22(10-12-32-27)31(3,4)5/h7-17H,18H2,1-6H3
InChIKeyXCWUBSPRUBYLAA-UHFFFAOYSA-N
MW525.74 g/mol
LogP9.23
Rot. Bonds4

About 4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine

4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine (PubChem CID 177293108) has the molecular formula C31H31N3OS2 and a molecular weight of 525.74 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine
PubChem CID177293108
Molecular FormulaC31H31N3OS2
Molecular Weight525.74 g/mol
Exact Mass525.19
IUPAC Name4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine
SMILESCC1=C(C)N(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)cc5ccsc5c4s3)c2)CN1C
InChIInChI=1S/C31H31N3OS2/c1-19-20(2)34(18-33(19)6)23-8-7-9-24(16-23)35-28-17-26-25(14-21-11-13-36-29(21)30(26)37-28)27-15-22(10-12-32-27)31(3,4)5/h7-17H,18H2,1-6H3
InChIKeyXCWUBSPRUBYLAA-UHFFFAOYSA-N
XLogP9.23
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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
1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole
CID 177293274
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
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
8-[(4-tert-butyl-2-pyridinyl)oxy]-2,3-di(propan-2-yl)-6-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]imidazo[1,2-a]pyridine
CID 155633527
1-methyl-3-[3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-benzimidazole
CID 140729745
5-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6H-benzimidazolo[1,2-c]quinazoline
CID 162771849
3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-16-thia-3,5,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene
CID 155794647
2,7-bis[3-tert-butyl-5-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]-5,10-dipyridin-2-ylindolo[3,2-b]indole
CID 170672566

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine?
The IUPAC name of 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) is 4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine is CC1=C(C)N(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)cc5ccsc5c4s3)c2)CN1C.
What is the InChIKey of 4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine?
The InChIKey is XCWUBSPRUBYLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3OS2/c1-19-20(2)34(18-33(19)6)23-8-7-9-24(16-23)35-28-17-26-25(14-21-11-13-36-29(21)30(26)37-28)27-15-22(10-12-32-27)31(3,4)5/h7-17H,18H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine?
4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine has a molecular weight of 525.74 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine is sourced from PubChem (CID 177293108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).