2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene

C38H54O2S4 — CID 102366938

IUPAC2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene
SMILESCCCCCCCCCCOCc1ccsc1-c1ccc(-c2ccc(-c3sccc3COCCCCCCCCCC)s2)s1
InChIInChI=1S/C38H54O2S4/c1-3-5-7-9-11-13-15-17-25-39-29-31-23-27-41-37(31)35-21-19-33(43-35)34-20-22-36(44-34)38-32(24-28-42-38)30-40-26-18-16-14-12-10-8-6-4-2/h19-24,27-28H,3-18,25-26,29-30H2,1-2H3
InChIKeyKEVKKRVELOQUAK-UHFFFAOYSA-N
MW671.12 g/mol
LogP14.25
Rot. Bonds25

About 2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene

2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene (PubChem CID 102366938) has the molecular formula C38H54O2S4 and a molecular weight of 671.12 g/mol. Its IUPAC name is 2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene
PubChem CID102366938
Molecular FormulaC38H54O2S4
Molecular Weight671.12 g/mol
Exact Mass670.30
IUPAC Name2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene
SMILESCCCCCCCCCCOCc1ccsc1-c1ccc(-c2ccc(-c3sccc3COCCCCCCCCCC)s2)s1
InChIInChI=1S/C38H54O2S4/c1-3-5-7-9-11-13-15-17-25-39-29-31-23-27-41-37(31)35-21-19-33(43-35)34-20-22-36(44-34)38-32(24-28-42-38)30-40-26-18-16-14-12-10-8-6-4-2/h19-24,27-28H,3-18,25-26,29-30H2,1-2H3
InChIKeyKEVKKRVELOQUAK-UHFFFAOYSA-N
XLogP14.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.12
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene?
The IUPAC name of 2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene (CID 102366938) is 2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene.
What is the SMILES notation for 2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene?
The canonical SMILES for 2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene is CCCCCCCCCCOCc1ccsc1-c1ccc(-c2ccc(-c3sccc3COCCCCCCCCCC)s2)s1.
What is the InChIKey of 2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene?
The InChIKey is KEVKKRVELOQUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O2S4/c1-3-5-7-9-11-13-15-17-25-39-29-31-23-27-41-37(31)35-21-19-33(43-35)34-20-22-36(44-34)38-32(24-28-42-38)30-40-26-18-16-14-12-10-8-6-4-2/h19-24,27-28H,3-18,25-26,29-30H2,1-2H3.
What are the key properties of 2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene?
2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene has a molecular weight of 671.12 g/mol, XLogP of 14.25, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene is sourced from PubChem (CID 102366938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).