2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole

C28H20O2S2 — CID 126549760

IUPAC2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCOc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(OC)cc5)cc4sc32)cc1
InChIInChI=1S/C28H20O2S2/c1-29-21-9-3-17(4-10-21)19-7-13-23-25(15-19)31-28-24-14-8-20(16-26(24)32-27(23)28)18-5-11-22(30-2)12-6-18/h3-16H,1-2H3
InChIKeyPBKBGKYSCLFURV-UHFFFAOYSA-N
MW452.60 g/mol
LogP8.62
Rot. Bonds4

About 2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole

2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 126549760) has the molecular formula C28H20O2S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID126549760
Molecular FormulaC28H20O2S2
Molecular Weight452.60 g/mol
Exact Mass452.09
IUPAC Name2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCOc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(OC)cc5)cc4sc32)cc1
InChIInChI=1S/C28H20O2S2/c1-29-21-9-3-17(4-10-21)19-7-13-23-25(15-19)31-28-24-14-8-20(16-26(24)32-27(23)28)18-5-11-22(30-2)12-6-18/h3-16H,1-2H3
InChIKeyPBKBGKYSCLFURV-UHFFFAOYSA-N
XLogP8.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
CID 164933466
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
2-methoxy-6-[6-(6-methoxynaphthalen-2-yl)anthracen-2-yl]-3-(4-methylphenyl)-1-benzothiophene
CID 59012324
2,6,9,10-tetrakis(4-methoxyphenyl)anthracene
CID 139177810
2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 163746907
3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 11326918
7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 58121720
2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 11149734
2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole
CID 138646067
6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid
CID 58150710

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 126549760) is 2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole is COc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(OC)cc5)cc4sc32)cc1.
What is the InChIKey of 2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is PBKBGKYSCLFURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O2S2/c1-29-21-9-3-17(4-10-21)19-7-13-23-25(15-19)31-28-24-14-8-20(16-26(24)32-27(23)28)18-5-11-22(30-2)12-6-18/h3-16H,1-2H3.
What are the key properties of 2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?
2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 452.60 g/mol, XLogP of 8.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 126549760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).