(5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate

C81H97FO9S8 — CID 89253991

IUPAC(5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
SMILESCCCCCCCCOc1c2cc(-c3sc(-c4cc5c(OCCCCCCCC)c6sc(-c7sc(C)c8cc(C(=O)OCCCCC(=O)OCC)sc78)cc6c(OCCCCCCCC)c5s4)c4cc(C(=O)c5ccc(F)cc5)sc34)sc2c(OCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C81H97FO9S8/c1-8-13-17-21-25-30-40-87-68-56-45-51(6)92-73(56)69(88-41-31-26-22-18-14-9-2)58-49-64(97-74(58)68)80-78-60(50-61(94-78)67(84)53-36-38-54(82)39-37-53)72(99-80)62-47-57-70(89-42-32-27-23-19-15-10-3)76-59(71(75(57)95-62)90-43-33-28-24-20-16-11-4)48-63(96-76)79-77-55(52(7)93-79)46-65(98-77)81(85)91-44-34-29-35-66(83)86-12-5/h36-39,45-50H,8-35,40-44H2,1-7H3
InChIKeyWUXZXOHEVPFIAN-UHFFFAOYSA-N
MW1490.19 g/mol
LogP27.93
Rot. Bonds44

About (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate

(5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate (PubChem CID 89253991) has the molecular formula C81H97FO9S8 and a molecular weight of 1490.19 g/mol. Its IUPAC name is (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

Compound Name(5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
PubChem CID89253991
Molecular FormulaC81H97FO9S8
Molecular Weight1490.19 g/mol
Exact Mass1488.49
IUPAC Name(5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
SMILESCCCCCCCCOc1c2cc(-c3sc(-c4cc5c(OCCCCCCCC)c6sc(-c7sc(C)c8cc(C(=O)OCCCCC(=O)OCC)sc78)cc6c(OCCCCCCCC)c5s4)c4cc(C(=O)c5ccc(F)cc5)sc34)sc2c(OCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C81H97FO9S8/c1-8-13-17-21-25-30-40-87-68-56-45-51(6)92-73(56)69(88-41-31-26-22-18-14-9-2)58-49-64(97-74(58)68)80-78-60(50-61(94-78)67(84)53-36-38-54(82)39-37-53)72(99-80)62-47-57-70(89-42-32-27-23-19-15-10-3)76-59(71(75(57)95-62)90-43-33-28-24-20-16-11-4)48-63(96-76)79-77-55(52(7)93-79)46-65(98-77)81(85)91-44-34-29-35-66(83)86-12-5/h36-39,45-50H,8-35,40-44H2,1-7H3
InChIKeyWUXZXOHEVPFIAN-UHFFFAOYSA-N
XLogP27.93
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds44
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001490.19
LogP ≤ 527.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate?
The IUPAC name of (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate (CID 89253991) is (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate.
What is the SMILES notation for (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate?
The canonical SMILES for (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate is CCCCCCCCOc1c2cc(-c3sc(-c4cc5c(OCCCCCCCC)c6sc(-c7sc(C)c8cc(C(=O)OCCCCC(=O)OCC)sc78)cc6c(OCCCCCCCC)c5s4)c4cc(C(=O)c5ccc(F)cc5)sc34)sc2c(OCCCCCCCC)c2cc(C)sc12.
What is the InChIKey of (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate?
The InChIKey is WUXZXOHEVPFIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H97FO9S8/c1-8-13-17-21-25-30-40-87-68-56-45-51(6)92-73(56)69(88-41-31-26-22-18-14-9-2)58-49-64(97-74(58)68)80-78-60(50-61(94-78)67(84)53-36-38-54(82)39-37-53)72(99-80)62-47-57-70(89-42-32-27-23-19-15-10-3)76-59(71(75(57)95-62)90-43-33-28-24-20-16-11-4)48-63(96-76)79-77-55(52(7)93-79)46-65(98-77)81(85)91-44-34-29-35-66(83)86-12-5/h36-39,45-50H,8-35,40-44H2,1-7H3.
What are the key properties of (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate?
(5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate has a molecular weight of 1490.19 g/mol, XLogP of 27.93, 44 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 89253991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).