1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

C33H37Br2NO2S4 — CID 175927568

IUPAC1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3nc(Br)cs3)sc(-c3sccc3Br)c1C2=O
InChIInChI=1S/C33H37Br2NO2S4/c1-5-9-11-18(7-3)15-21-24-25(22(41-21)16-19(8-4)12-10-6-2)29(38)27-26(28(24)37)31(30-20(34)13-14-39-30)42-32(27)33-36-23(35)17-40-33/h13-14,17-19H,5-12,15-16H2,1-4H3
InChIKeyJAPGMKZRCCYMHR-UHFFFAOYSA-N
MW767.74 g/mol
LogP12.48
Rot. Bonds14

About 1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 175927568) has the molecular formula C33H37Br2NO2S4 and a molecular weight of 767.74 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
PubChem CID175927568
Molecular FormulaC33H37Br2NO2S4
Molecular Weight767.74 g/mol
Exact Mass765.01
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3nc(Br)cs3)sc(-c3sccc3Br)c1C2=O
InChIInChI=1S/C33H37Br2NO2S4/c1-5-9-11-18(7-3)15-21-24-25(22(41-21)16-19(8-4)12-10-6-2)29(38)27-26(28(24)37)31(30-20(34)13-14-39-30)42-32(27)33-36-23(35)17-40-33/h13-14,17-19H,5-12,15-16H2,1-4H3
InChIKeyJAPGMKZRCCYMHR-UHFFFAOYSA-N
XLogP12.48
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.74
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

5,7-bis(2-ethylhexyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-3-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 171055523
5,7-bis(5-bromothiophen-2-yl)-2,3-bis(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 172554580
[5-[5,7-bis(2-ethylhexyl)-1-(5-trimethylstannylthiophen-2-yl)-4,8-dihydrothieno[3,4-f][2]benzothiol-3-yl]thiophen-2-yl]-trimethylstannane
CID 175982592
N-[[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 115381103
3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 139501103
azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione
CID 164608287
5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene
CID 122397780
5-(2-ethylhexyl)-4-methyl-1,3-thiazole-2-sulfonic acid
CID 154385337
5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933539
2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-4,8-dithiophen-2-yl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;[5-[2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-trimethylstannane
CID 158527006
2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine
CID 115381091
5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933540

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (CID 175927568) is 1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1c(-c3nc(Br)cs3)sc(-c3sccc3Br)c1C2=O.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The InChIKey is JAPGMKZRCCYMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Br2NO2S4/c1-5-9-11-18(7-3)15-21-24-25(22(41-21)16-19(8-4)12-10-6-2)29(38)27-26(28(24)37)31(30-20(34)13-14-39-30)42-32(27)33-36-23(35)17-40-33/h13-14,17-19H,5-12,15-16H2,1-4H3.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 767.74 g/mol, XLogP of 12.48, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)-3-(3-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 175927568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).