2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

C26H20S4 — CID 59141277

IUPAC2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(CC)s5)cc4sc32)s1
InChIInChI=1S/C26H20S4/c1-3-17-7-11-21(27-17)15-5-9-19-23(13-15)29-26-20-10-6-16(14-24(20)30-25(19)26)22-12-8-18(4-2)28-22/h5-14H,3-4H2,1-2H3
InChIKeyHRZSPYQMXCPFEW-UHFFFAOYSA-N
MW460.71 g/mol
LogP9.85
Rot. Bonds4

About 2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 59141277) has the molecular formula C26H20S4 and a molecular weight of 460.71 g/mol. Its IUPAC name is 2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID59141277
Molecular FormulaC26H20S4
Molecular Weight460.71 g/mol
Exact Mass460.04
IUPAC Name2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(CC)s5)cc4sc32)s1
InChIInChI=1S/C26H20S4/c1-3-17-7-11-21(27-17)15-5-9-19-23(13-15)29-26-20-10-6-16(14-24(20)30-25(19)26)22-12-8-18(4-2)28-22/h5-14H,3-4H2,1-2H3
InChIKeyHRZSPYQMXCPFEW-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 59141277) is 2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is CCc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(CC)s5)cc4sc32)s1.
What is the InChIKey of 2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is HRZSPYQMXCPFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20S4/c1-3-17-7-11-21(27-17)15-5-9-19-23(13-15)29-26-20-10-6-16(14-24(20)30-25(19)26)22-12-8-18(4-2)28-22/h5-14H,3-4H2,1-2H3.
What are the key properties of 2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 460.71 g/mol, XLogP of 9.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 59141277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).