[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate

C42H36F6O8S2 — CID 88544788

IUPAC[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate
SMILESCCC(=O)OC1CCC(OC(=O)CC)c2cc(-c3cc4cc5sc(-c6ccc7c(c6)C(OC(=O)CC(F)(F)F)CCC7OC(=O)CC(F)(F)F)cc5cc4s3)ccc21
InChIInChI=1S/C42H36F6O8S2/c1-3-37(49)53-29-9-11-31(54-38(50)4-2)27-13-21(5-7-25(27)29)33-15-23-17-36-24(18-35(23)57-33)16-34(58-36)22-6-8-26-28(14-22)32(56-40(52)20-42(46,47)48)12-10-30(26)55-39(51)19-41(43,44)45/h5-8,13-18,29-32H,3-4,9-12,19-20H2,1-2H3
InChIKeyFNMFDALAOJRHOA-UHFFFAOYSA-N
MW846.86 g/mol
LogP12.10
Rot. Bonds10

About [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate

[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate (PubChem CID 88544788) has the molecular formula C42H36F6O8S2 and a molecular weight of 846.86 g/mol. Its IUPAC name is [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate
PubChem CID88544788
Molecular FormulaC42H36F6O8S2
Molecular Weight846.86 g/mol
Exact Mass846.18
IUPAC Name[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate
SMILESCCC(=O)OC1CCC(OC(=O)CC)c2cc(-c3cc4cc5sc(-c6ccc7c(c6)C(OC(=O)CC(F)(F)F)CCC7OC(=O)CC(F)(F)F)cc5cc4s3)ccc21
InChIInChI=1S/C42H36F6O8S2/c1-3-37(49)53-29-9-11-31(54-38(50)4-2)27-13-21(5-7-25(27)29)33-15-23-17-36-24(18-35(23)57-33)16-34(58-36)22-6-8-26-28(14-22)32(56-40(52)20-42(46,47)48)12-10-30(26)55-39(51)19-41(43,44)45/h5-8,13-18,29-32H,3-4,9-12,19-20H2,1-2H3
InChIKeyFNMFDALAOJRHOA-UHFFFAOYSA-N
XLogP12.10
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.86
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate?
The IUPAC name of [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate (CID 88544788) is [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate.
What is the SMILES notation for [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate?
The canonical SMILES for [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate is CCC(=O)OC1CCC(OC(=O)CC)c2cc(-c3cc4cc5sc(-c6ccc7c(c6)C(OC(=O)CC(F)(F)F)CCC7OC(=O)CC(F)(F)F)cc5cc4s3)ccc21.
What is the InChIKey of [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate?
The InChIKey is FNMFDALAOJRHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F6O8S2/c1-3-37(49)53-29-9-11-31(54-38(50)4-2)27-13-21(5-7-25(27)29)33-15-23-17-36-24(18-35(23)57-33)16-34(58-36)22-6-8-26-28(14-22)32(56-40(52)20-42(46,47)48)12-10-30(26)55-39(51)19-41(43,44)45/h5-8,13-18,29-32H,3-4,9-12,19-20H2,1-2H3.
What are the key properties of [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate?
[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate has a molecular weight of 846.86 g/mol, XLogP of 12.10, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-(3,3,3-trifluoropropanoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl] 3,3,3-trifluoropropanoate is sourced from PubChem (CID 88544788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).