8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C26H23N3O2S2 — CID 1414339

IUPAC8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCCc5ccccc5)ncnc4c23)CO1
InChIInChI=1S/C26H23N3O2S2/c1-26(2)13-17-18(14-31-26)21(19-9-6-11-30-19)29-24-20(17)22-23(33-24)25(28-15-27-22)32-12-10-16-7-4-3-5-8-16/h3-9,11,15H,10,12-14H2,1-2H3
InChIKeyANLAJAYQNZERPM-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.69
Rot. Bonds5

About 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 1414339) has the molecular formula C26H23N3O2S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

Compound Name8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
PubChem CID1414339
Molecular FormulaC26H23N3O2S2
Molecular Weight473.62 g/mol
Exact Mass473.12
IUPAC Name8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCCc5ccccc5)ncnc4c23)CO1
InChIInChI=1S/C26H23N3O2S2/c1-26(2)13-17-18(14-31-26)21(19-9-6-11-30-19)29-24-20(17)22-23(33-24)25(28-15-27-22)32-12-10-16-7-4-3-5-8-16/h3-9,11,15H,10,12-14H2,1-2H3
InChIKeyANLAJAYQNZERPM-UHFFFAOYSA-N
XLogP6.69
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The IUPAC name of 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 1414339) is 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.
What is the SMILES notation for 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The canonical SMILES for 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCCc5ccccc5)ncnc4c23)CO1.
What is the InChIKey of 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The InChIKey is ANLAJAYQNZERPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S2/c1-26(2)13-17-18(14-31-26)21(19-9-6-11-30-19)29-24-20(17)22-23(33-24)25(28-15-27-22)32-12-10-16-7-4-3-5-8-16/h3-9,11,15H,10,12-14H2,1-2H3.
What are the key properties of 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 473.62 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 1414339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).