7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene

C44H51FO3S4 — CID 89136949

IUPAC7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
SMILESCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(OCC)c(F)c45)sc3cc2c(OCCCCCCCC)c2cc3cc(C)sc3cc12
InChIInChI=1S/C44H51FO3S4/c1-6-9-11-13-15-17-19-47-40-31-22-29-21-27(4)49-35(29)25-33(31)41(48-20-18-16-14-12-10-7-2)32-23-30-24-37(51-36(30)26-34(32)40)43-38-39(45)44(46-8-3)52-42(38)28(5)50-43/h21-26H,6-20H2,1-5H3
InChIKeyTWMFNKRLRFQXCT-UHFFFAOYSA-N
MW775.15 g/mol
LogP16.00
Rot. Bonds19

About 7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene

7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene (PubChem CID 89136949) has the molecular formula C44H51FO3S4 and a molecular weight of 775.15 g/mol. Its IUPAC name is 7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene.

Molecular Properties

Compound Name7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
PubChem CID89136949
Molecular FormulaC44H51FO3S4
Molecular Weight775.15 g/mol
Exact Mass774.27
IUPAC Name7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
SMILESCCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(OCC)c(F)c45)sc3cc2c(OCCCCCCCC)c2cc3cc(C)sc3cc12
InChIInChI=1S/C44H51FO3S4/c1-6-9-11-13-15-17-19-47-40-31-22-29-21-27(4)49-35(29)25-33(31)41(48-20-18-16-14-12-10-7-2)32-23-30-24-37(51-36(30)26-34(32)40)43-38-39(45)44(46-8-3)52-42(38)28(5)50-43/h21-26H,6-20H2,1-5H3
InChIKeyTWMFNKRLRFQXCT-UHFFFAOYSA-N
XLogP16.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.15
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The IUPAC name of 7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene (CID 89136949) is 7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene.
What is the SMILES notation for 7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The canonical SMILES for 7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene is CCCCCCCCOc1c2cc3cc(-c4sc(C)c5sc(OCC)c(F)c45)sc3cc2c(OCCCCCCCC)c2cc3cc(C)sc3cc12.
What is the InChIKey of 7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The InChIKey is TWMFNKRLRFQXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FO3S4/c1-6-9-11-13-15-17-19-47-40-31-22-29-21-27(4)49-35(29)25-33(31)41(48-20-18-16-14-12-10-7-2)32-23-30-24-37(51-36(30)26-34(32)40)43-38-39(45)44(46-8-3)52-42(38)28(5)50-43/h21-26H,6-20H2,1-5H3.
What are the key properties of 7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene has a molecular weight of 775.15 g/mol, XLogP of 16.00, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxy-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl)-17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene is sourced from PubChem (CID 89136949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).