2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene

C29H28O2S2 — CID 139255062

IUPAC2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene
SMILESC=CCCOc1cccc(OCCC=C)c1-c1ccsc1-c1sccc1-c1ccc(C)cc1
InChIInChI=1S/C29H28O2S2/c1-4-6-17-30-25-9-8-10-26(31-18-7-5-2)27(25)24-16-20-33-29(24)28-23(15-19-32-28)22-13-11-21(3)12-14-22/h4-5,8-16,19-20H,1-2,6-7,17-18H2,3H3
InChIKeyMYGKLQUVSVQFEP-UHFFFAOYSA-N
MW472.68 g/mol
LogP9.03
Rot. Bonds11

About 2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene

2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene (PubChem CID 139255062) has the molecular formula C29H28O2S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene.

Molecular Properties

Compound Name2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene
PubChem CID139255062
Molecular FormulaC29H28O2S2
Molecular Weight472.68 g/mol
Exact Mass472.15
IUPAC Name2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene
SMILESC=CCCOc1cccc(OCCC=C)c1-c1ccsc1-c1sccc1-c1ccc(C)cc1
InChIInChI=1S/C29H28O2S2/c1-4-6-17-30-25-9-8-10-26(31-18-7-5-2)27(25)24-16-20-33-29(24)28-23(15-19-32-28)22-13-11-21(3)12-14-22/h4-5,8-16,19-20H,1-2,6-7,17-18H2,3H3
InChIKeyMYGKLQUVSVQFEP-UHFFFAOYSA-N
XLogP9.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene?
The IUPAC name of 2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene (CID 139255062) is 2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene.
What is the SMILES notation for 2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene?
The canonical SMILES for 2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene is C=CCCOc1cccc(OCCC=C)c1-c1ccsc1-c1sccc1-c1ccc(C)cc1.
What is the InChIKey of 2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene?
The InChIKey is MYGKLQUVSVQFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2S2/c1-4-6-17-30-25-9-8-10-26(31-18-7-5-2)27(25)24-16-20-33-29(24)28-23(15-19-32-28)22-13-11-21(3)12-14-22/h4-5,8-16,19-20H,1-2,6-7,17-18H2,3H3.
What are the key properties of 2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene?
2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene has a molecular weight of 472.68 g/mol, XLogP of 9.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene is sourced from PubChem (CID 139255062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).