15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene

C18H14ClN3O2S — CID 168665512

IUPAC15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCC1(C)Cc2nc3sc4c(Cl)ncnc4c3c(-c3ccco3)c2CO1
InChIInChI=1S/C18H14ClN3O2S/c1-18(2)6-10-9(7-24-18)12(11-4-3-5-23-11)13-14-15(25-17(13)22-10)16(19)21-8-20-14/h3-5,8H,6-7H2,1-2H3
InChIKeyARLYWSJBUOOXTF-UHFFFAOYSA-N
MW371.85 g/mol
LogP5.00
Rot. Bonds1

About 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene

15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene (PubChem CID 168665512) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.

Molecular Properties

Compound Name15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
PubChem CID168665512
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCC1(C)Cc2nc3sc4c(Cl)ncnc4c3c(-c3ccco3)c2CO1
InChIInChI=1S/C18H14ClN3O2S/c1-18(2)6-10-9(7-24-18)12(11-4-3-5-23-11)13-14-15(25-17(13)22-10)16(19)21-8-20-14/h3-5,8H,6-7H2,1-2H3
InChIKeyARLYWSJBUOOXTF-UHFFFAOYSA-N
XLogP5.00
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The IUPAC name of 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene (CID 168665512) is 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.
What is the SMILES notation for 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The canonical SMILES for 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene is CC1(C)Cc2nc3sc4c(Cl)ncnc4c3c(-c3ccco3)c2CO1.
What is the InChIKey of 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The InChIKey is ARLYWSJBUOOXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-18(2)6-10-9(7-24-18)12(11-4-3-5-23-11)13-14-15(25-17(13)22-10)16(19)21-8-20-14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene has a molecular weight of 371.85 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-9-(furan-2-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene is sourced from PubChem (CID 168665512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).