3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene

C19H24N6O2S2 — CID 3725263

IUPAC3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
SMILESCCOC(CSc1nnc2n3ncnc3c3c4c(sc3n12)CC(C)CC4)OCC
InChIInChI=1S/C19H24N6O2S2/c1-4-26-14(27-5-2)9-28-19-23-22-18-24(19)17-15(16-20-10-21-25(16)18)12-7-6-11(3)8-13(12)29-17/h10-11,14H,4-9H2,1-3H3
InChIKeyTXTSCLMAKRKBFA-UHFFFAOYSA-N
MW432.58 g/mol
LogP3.60
Rot. Bonds7

About 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene

3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene (PubChem CID 3725263) has the molecular formula C19H24N6O2S2 and a molecular weight of 432.58 g/mol. Its IUPAC name is 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene.

Molecular Properties

Compound Name3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
PubChem CID3725263
Molecular FormulaC19H24N6O2S2
Molecular Weight432.58 g/mol
Exact Mass432.14
IUPAC Name3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
SMILESCCOC(CSc1nnc2n3ncnc3c3c4c(sc3n12)CC(C)CC4)OCC
InChIInChI=1S/C19H24N6O2S2/c1-4-26-14(27-5-2)9-28-19-23-22-18-24(19)17-15(16-20-10-21-25(16)18)12-7-6-11(3)8-13(12)29-17/h10-11,14H,4-9H2,1-3H3
InChIKeyTXTSCLMAKRKBFA-UHFFFAOYSA-N
XLogP3.60
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene with MolForge

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Related Compounds

16-methyl-3-methylsulfanyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3905804
2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3743410
3-[(2,4-dichlorophenyl)methylsulfanyl]-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 2965144
N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 4201946
3,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 4223261
N-benzyl-2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3289183
2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide
CID 2047637
3-ethylsulfanyl-13-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3560530
15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,8,10,13(18)-pentaene-3-thione
CID 3761086
3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3694054
14-methyl-3-methylsulfanyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 5024180
13-methyl-7-phenyl-3-prop-2-enylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3780655

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
The IUPAC name of 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene (CID 3725263) is 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene.
What is the SMILES notation for 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
The canonical SMILES for 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene is CCOC(CSc1nnc2n3ncnc3c3c4c(sc3n12)CC(C)CC4)OCC.
What is the InChIKey of 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
The InChIKey is TXTSCLMAKRKBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S2/c1-4-26-14(27-5-2)9-28-19-23-22-18-24(19)17-15(16-20-10-21-25(16)18)12-7-6-11(3)8-13(12)29-17/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene has a molecular weight of 432.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene is sourced from PubChem (CID 3725263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).