2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole

C38H30S4 — CID 59745437

IUPAC2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCc1ccc(C=Cc2cc(C)c(-c3cc4cc5sc(-c6sc(C=Cc7ccc(C)cc7)cc6C)cc5cc4s3)s2)cc1
InChIInChI=1S/C38H30S4/c1-23-5-9-27(10-6-23)13-15-31-17-25(3)37(39-31)35-21-29-19-34-30(20-33(29)41-35)22-36(42-34)38-26(4)18-32(40-38)16-14-28-11-7-24(2)8-12-28/h5-22H,1-4H3
InChIKeyGCGQLHPPNDHBIR-UHFFFAOYSA-N
MW614.93 g/mol
LogP13.15
Rot. Bonds6

About 2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole

2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole (PubChem CID 59745437) has the molecular formula C38H30S4 and a molecular weight of 614.93 g/mol. Its IUPAC name is 2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole
PubChem CID59745437
Molecular FormulaC38H30S4
Molecular Weight614.93 g/mol
Exact Mass614.12
IUPAC Name2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCc1ccc(C=Cc2cc(C)c(-c3cc4cc5sc(-c6sc(C=Cc7ccc(C)cc7)cc6C)cc5cc4s3)s2)cc1
InChIInChI=1S/C38H30S4/c1-23-5-9-27(10-6-23)13-15-31-17-25(3)37(39-31)35-21-29-19-34-30(20-33(29)41-35)22-36(42-34)38-26(4)18-32(40-38)16-14-28-11-7-24(2)8-12-28/h5-22H,1-4H3
InChIKeyGCGQLHPPNDHBIR-UHFFFAOYSA-N
XLogP13.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.93
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole?
The IUPAC name of 2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole (CID 59745437) is 2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole?
The canonical SMILES for 2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole is Cc1ccc(C=Cc2cc(C)c(-c3cc4cc5sc(-c6sc(C=Cc7ccc(C)cc7)cc6C)cc5cc4s3)s2)cc1.
What is the InChIKey of 2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole?
The InChIKey is GCGQLHPPNDHBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30S4/c1-23-5-9-27(10-6-23)13-15-31-17-25(3)37(39-31)35-21-29-19-34-30(20-33(29)41-35)22-36(42-34)38-26(4)18-32(40-38)16-14-28-11-7-24(2)8-12-28/h5-22H,1-4H3.
What are the key properties of 2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole?
2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole has a molecular weight of 614.93 g/mol, XLogP of 13.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-methyl-5-[2-(4-methylphenyl)ethenyl]thiophen-2-yl]thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 59745437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).