13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene

C15H15N3OS — CID 107646342

IUPAC13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene
SMILESCCc1nn2c3c(nc2s1)-c1ccccc1OC3(C)C
InChIInChI=1S/C15H15N3OS/c1-4-11-17-18-13-12(16-14(18)20-11)9-7-5-6-8-10(9)19-15(13,2)3/h5-8H,4H2,1-3H3
InChIKeySRWJMYHFNPMCIF-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.65
Rot. Bonds1

About 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene

13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene (PubChem CID 107646342) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene.

Molecular Properties

Compound Name13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene
PubChem CID107646342
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene
SMILESCCc1nn2c3c(nc2s1)-c1ccccc1OC3(C)C
InChIInChI=1S/C15H15N3OS/c1-4-11-17-18-13-12(16-14(18)20-11)9-7-5-6-8-10(9)19-15(13,2)3/h5-8H,4H2,1-3H3
InChIKeySRWJMYHFNPMCIF-UHFFFAOYSA-N
XLogP3.65
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene?
The IUPAC name of 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene (CID 107646342) is 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene.
What is the SMILES notation for 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene?
The canonical SMILES for 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene is CCc1nn2c3c(nc2s1)-c1ccccc1OC3(C)C.
What is the InChIKey of 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene?
The InChIKey is SRWJMYHFNPMCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-4-11-17-18-13-12(16-14(18)20-11)9-7-5-6-8-10(9)19-15(13,2)3/h5-8H,4H2,1-3H3.
What are the key properties of 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene?
13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene has a molecular weight of 285.37 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene is sourced from PubChem (CID 107646342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).