3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene

C22H18S5 — CID 139514807

About 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene

3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene (PubChem CID 139514807) has the molecular formula C22H18S5 and a molecular weight of 442.72 g/mol. Its IUPAC name is 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene.

Molecular Properties

• Compound Name: 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene
• PubChem CID: 139514807
• Molecular Formula: C22H18S5
• Molecular Weight: 442.72 g/mol
• Exact Mass: 442.00
• IUPAC Name: 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene
• SMILES: C=C/C=C(\SCc1cccs1)c1ccc(-c2sc(-c3cccs3)cc2C)s1
• InChI: InChI=1S/C22H18S5/c1-3-6-17(25-14-16-7-4-11-23-16)19-9-10-20(26-19)22-15(2)13-21(27-22)18-8-5-12-24-18/h3-13H,1,14H2,2H3/b17-6-
• InChIKey: KUGZNXZQGBFJLS-FMQZQXMHSA-N
• XLogP: 9.04
• TPSA: 0.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.72
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene?

The IUPAC name of 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene (CID 139514807) is 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene.

What is the SMILES notation for 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene?

The canonical SMILES for 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene is C=C/C=C(\SCc1cccs1)c1ccc(-c2sc(-c3cccs3)cc2C)s1.

What is the InChIKey of 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene?

The InChIKey is KUGZNXZQGBFJLS-FMQZQXMHSA-N. The full InChI is InChI=1S/C22H18S5/c1-3-6-17(25-14-16-7-4-11-23-16)19-9-10-20(26-19)22-15(2)13-21(27-22)18-8-5-12-24-18/h3-13H,1,14H2,2H3/b17-6-.

What are the key properties of 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene?

3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene has a molecular weight of 442.72 g/mol, XLogP of 9.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-thiophen-2-yl-2-[5-[(1Z)-1-(thiophen-2-ylmethylsulfanyl)buta-1,3-dienyl]thiophen-2-yl]thiophene is sourced from PubChem (CID 139514807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).