2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene

C18H14Br2S4 — CID 141269537

IUPAC2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene
SMILESCc1cc(-c2sc3c(C)c(-c4cc(C)c(Br)s4)sc3c2C)sc1Br
InChIInChI=1S/C18H14Br2S4/c1-7-5-11(21-17(7)19)13-9(3)15-16(23-13)10(4)14(24-15)12-6-8(2)18(20)22-12/h5-6H,1-4H3
InChIKeyJSYZDFPJGKYSIK-UHFFFAOYSA-N
MW518.39 g/mol
LogP9.18
Rot. Bonds2

About 2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene

2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene (PubChem CID 141269537) has the molecular formula C18H14Br2S4 and a molecular weight of 518.39 g/mol. Its IUPAC name is 2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene.

Molecular Properties

Compound Name2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene
PubChem CID141269537
Molecular FormulaC18H14Br2S4
Molecular Weight518.39 g/mol
Exact Mass515.83
IUPAC Name2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene
SMILESCc1cc(-c2sc3c(C)c(-c4cc(C)c(Br)s4)sc3c2C)sc1Br
InChIInChI=1S/C18H14Br2S4/c1-7-5-11(21-17(7)19)13-9(3)15-16(23-13)10(4)14(24-15)12-6-8(2)18(20)22-12/h5-6H,1-4H3
InChIKeyJSYZDFPJGKYSIK-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.39
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 90861121
2-(5-bromo-4-methylthiophen-2-yl)-4,5-dimethylaniline
CID 79995110
4-(5-bromo-4-methylthiophen-2-yl)-2,5-dimethylaniline
CID 103145680
3-(5-bromo-4-methylthiophen-2-yl)-4-methylaniline
CID 79995629
6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 123832875
3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 81438732
4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole
CID 123551858
1-[4-(5-bromo-4-methylthiophen-2-yl)phenyl]ethanone
CID 101465118
2-bromo-5-tert-butyl-3-methylthiophene
CID 146378134
3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
CID 132540534
5-(5-bromo-4-methylthiophen-2-yl)-2-ethylaniline
CID 79995638
5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine
CID 89349036

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene?
The IUPAC name of 2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene (CID 141269537) is 2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene.
What is the SMILES notation for 2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene?
The canonical SMILES for 2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene is Cc1cc(-c2sc3c(C)c(-c4cc(C)c(Br)s4)sc3c2C)sc1Br.
What is the InChIKey of 2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene?
The InChIKey is JSYZDFPJGKYSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2S4/c1-7-5-11(21-17(7)19)13-9(3)15-16(23-13)10(4)14(24-15)12-6-8(2)18(20)22-12/h5-6H,1-4H3.
What are the key properties of 2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene?
2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene has a molecular weight of 518.39 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-bromo-4-methylthiophen-2-yl)-3,6-dimethylthieno[3,2-b]thiophene is sourced from PubChem (CID 141269537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).