ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate

About ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate

ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate (PubChem CID 171591072) has the molecular formula C44H62O4S4 and a molecular weight of 783.24 g/mol. Its IUPAC name is ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate.

Molecular Properties

Compound Name	ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
PubChem CID	171591072
Molecular Formula	C44H62O4S4
Molecular Weight	783.24 g/mol
Exact Mass	782.35
IUPAC Name	ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
SMILES	CCCCCCc1ccsc1-c1cc(CCCCCC(=O)OCC)c(-c2sc(-c3sccc3CCCCCC)cc2CCCCCC(=O)OCC)s1
InChI	InChI=1S/C44H62O4S4/c1-5-9-11-15-21-33-27-29-49-41(33)37-31-35(23-17-13-19-25-39(45)47-7-3)43(51-37)44-36(24-18-14-20-26-40(46)48-8-4)32-38(52-44)42-34(28-30-50-42)22-16-12-10-6-2/h27-32H,5-26H2,1-4H3
InChIKey	OPHXFRCJMOVHBY-UHFFFAOYSA-N
XLogP	14.51
TPSA	52.60 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	27
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.24
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate?

The IUPAC name of ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate (CID 171591072) is ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate.

What is the SMILES notation for ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate?

The canonical SMILES for ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate is CCCCCCc1ccsc1-c1cc(CCCCCC(=O)OCC)c(-c2sc(-c3sccc3CCCCCC)cc2CCCCCC(=O)OCC)s1.

What is the InChIKey of ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate?

The InChIKey is OPHXFRCJMOVHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62O4S4/c1-5-9-11-15-21-33-27-29-49-41(33)37-31-35(23-17-13-19-25-39(45)47-7-3)43(51-37)44-36(24-18-14-20-26-40(46)48-8-4)32-38(52-44)42-34(28-30-50-42)22-16-12-10-6-2/h27-32H,5-26H2,1-4H3.

What are the key properties of ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate?

ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate has a molecular weight of 783.24 g/mol, XLogP of 14.51, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate is sourced from PubChem (CID 171591072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).