3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole

C33H36N2S5 — CID 166942033

IUPAC3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(C)sc3cc3cc(-c4ccc(C(C)c5nsnc5CC)s4)sc23)s1
InChIInChI=1S/C33H36N2S5/c1-6-9-10-21(7-2)16-23-11-12-28(37-23)31-24-15-19(4)36-29(24)17-22-18-30(39-33(22)31)27-14-13-26(38-27)20(5)32-25(8-3)34-40-35-32/h11-15,17-18,20-21H,6-10,16H2,1-5H3
InChIKeyOLKBXGLQOSJSKQ-UHFFFAOYSA-N
MW621.00 g/mol
LogP12.21
Rot. Bonds11

About 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole

3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole (PubChem CID 166942033) has the molecular formula C33H36N2S5 and a molecular weight of 621.00 g/mol. Its IUPAC name is 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole
PubChem CID166942033
Molecular FormulaC33H36N2S5
Molecular Weight621.00 g/mol
Exact Mass620.15
IUPAC Name3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(C)sc3cc3cc(-c4ccc(C(C)c5nsnc5CC)s4)sc23)s1
InChIInChI=1S/C33H36N2S5/c1-6-9-10-21(7-2)16-23-11-12-28(37-23)31-24-15-19(4)36-29(24)17-22-18-30(39-33(22)31)27-14-13-26(38-27)20(5)32-25(8-3)34-40-35-32/h11-15,17-18,20-21H,6-10,16H2,1-5H3
InChIKeyOLKBXGLQOSJSKQ-UHFFFAOYSA-N
XLogP12.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole with MolForge

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Related Compounds

ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
CID 144587984
2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate
CID 122400057
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazole
CID 163678515
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
[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-7-yl]-trimethylstannane
CID 177402550
3-[5-[6-[5-[3-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 164730108
CID 171991423
CID 171991423
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-7-[4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethynylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-2,1,3-benzothiadiazole
CID 157085440
3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 121480318
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406611
2-[5-[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-fluorothiophen-2-yl]-4-fluorothiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-6-[4-(2-butyloctyl)-5-[5-[5-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-3-fluorothiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 166025771

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole?
The IUPAC name of 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole (CID 166942033) is 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole is CCCCC(CC)Cc1ccc(-c2c3cc(C)sc3cc3cc(-c4ccc(C(C)c5nsnc5CC)s4)sc23)s1.
What is the InChIKey of 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole?
The InChIKey is OLKBXGLQOSJSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2S5/c1-6-9-10-21(7-2)16-23-11-12-28(37-23)31-24-15-19(4)36-29(24)17-22-18-30(39-33(22)31)27-14-13-26(38-27)20(5)32-25(8-3)34-40-35-32/h11-15,17-18,20-21H,6-10,16H2,1-5H3.
What are the key properties of 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole?
3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole has a molecular weight of 621.00 g/mol, XLogP of 12.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[1-[5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]ethyl]-1,2,5-thiadiazole is sourced from PubChem (CID 166942033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).