14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C12H13N5OS — CID 23960756

IUPAC14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC1(C)Cc2c(sc3ncn4nnnc4c23)CO1
InChIInChI=1S/C12H13N5OS/c1-3-12(2)4-7-8(5-18-12)19-11-9(7)10-14-15-16-17(10)6-13-11/h6H,3-5H2,1-2H3
InChIKeyNBZLNDFOLJXYCA-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.98
Rot. Bonds1

About 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 23960756) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID23960756
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC1(C)Cc2c(sc3ncn4nnnc4c23)CO1
InChIInChI=1S/C12H13N5OS/c1-3-12(2)4-7-8(5-18-12)19-11-9(7)10-14-15-16-17(10)6-13-11/h6H,3-5H2,1-2H3
InChIKeyNBZLNDFOLJXYCA-UHFFFAOYSA-N
XLogP1.98
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 23960756) is 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CCC1(C)Cc2c(sc3ncn4nnnc4c23)CO1.
What is the InChIKey of 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is NBZLNDFOLJXYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-3-12(2)4-7-8(5-18-12)19-11-9(7)10-14-15-16-17(10)6-13-11/h6H,3-5H2,1-2H3.
What are the key properties of 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 275.34 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 23960756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).