2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide

C22H26N2O6S2 — CID 4029467

IUPAC2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide
SMILESNC(=S)c1ccc2c(c1)OCCOCCOc1ccc(C(N)=S)cc1OCCOCCO2
InChIInChI=1S/C22H26N2O6S2/c23-21(31)15-1-3-17-19(13-15)29-11-7-26-6-10-28-18-4-2-16(22(24)32)14-20(18)30-12-8-25-5-9-27-17/h1-4,13-14H,5-12H2,(H2,23,31)(H2,24,32)
InChIKeyUAALDPGBMIKLCM-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.22
Rot. Bonds2

About 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide (PubChem CID 4029467) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide.

Molecular Properties

Compound Name2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide
PubChem CID4029467
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide
SMILESNC(=S)c1ccc2c(c1)OCCOCCOc1ccc(C(N)=S)cc1OCCOCCO2
InChIInChI=1S/C22H26N2O6S2/c23-21(31)15-1-3-17-19(13-15)29-11-7-26-6-10-28-18-4-2-16(22(24)32)14-20(18)30-12-8-25-5-9-27-17/h1-4,13-14H,5-12H2,(H2,23,31)(H2,24,32)
InChIKeyUAALDPGBMIKLCM-UHFFFAOYSA-N
XLogP2.22
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
(Z)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[(E)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 99042040
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 4542130
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 71405189
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802

Frequently Asked Questions

What is the IUPAC name of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide?
The IUPAC name of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide (CID 4029467) is 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide.
What is the SMILES notation for 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide?
The canonical SMILES for 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide is NC(=S)c1ccc2c(c1)OCCOCCOc1ccc(C(N)=S)cc1OCCOCCO2.
What is the InChIKey of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide?
The InChIKey is UAALDPGBMIKLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c23-21(31)15-1-3-17-19(13-15)29-11-7-26-6-10-28-18-4-2-16(22(24)32)14-20(18)30-12-8-25-5-9-27-17/h1-4,13-14H,5-12H2,(H2,23,31)(H2,24,32).
What are the key properties of 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide?
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide has a molecular weight of 478.59 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide is sourced from PubChem (CID 4029467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).