3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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

C16H18N6O2S2 — CID 5095564

IUPAC3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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
SMILESCOCCSc1nnc2n3ncnc3c3c4c(sc3n12)COC(C)(C)C4
InChIInChI=1S/C16H18N6O2S2/c1-16(2)6-9-10(7-24-16)26-13-11(9)12-17-8-18-22(12)14-19-20-15(21(13)14)25-5-4-23-3/h8H,4-7H2,1-3H3
InChIKeyAJGLGTRKMZZZEY-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.58
Rot. Bonds4

About 3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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 5095564) has the molecular formula C16H18N6O2S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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 CID5095564
Molecular FormulaC16H18N6O2S2
Molecular Weight390.49 g/mol
Exact Mass390.09
IUPAC Name3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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
SMILESCOCCSc1nnc2n3ncnc3c3c4c(sc3n12)COC(C)(C)C4
InChIInChI=1S/C16H18N6O2S2/c1-16(2)6-9-10(7-24-16)26-13-11(9)12-17-8-18-22(12)14-19-20-15(21(13)14)25-5-4-23-3/h8H,4-7H2,1-3H3
InChIKeyAJGLGTRKMZZZEY-UHFFFAOYSA-N
XLogP2.58
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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 5095564) is 3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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 COCCSc1nnc2n3ncnc3c3c4c(sc3n12)COC(C)(C)C4.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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 AJGLGTRKMZZZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S2/c1-16(2)6-9-10(7-24-16)26-13-11(9)12-17-8-18-22(12)14-19-20-15(21(13)14)25-5-4-23-3/h8H,4-7H2,1-3H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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 390.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-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 5095564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).