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

C13H14N4OS — CID 949069

IUPAC7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3
InChIInChI=1S/C13H14N4OS/c1-7-16-12-10(11-14-6-15-17(7)11)8-4-13(2,3)18-5-9(8)19-12/h6H,4-5H2,1-3H3
InChIKeyMXGIKYQUWJSJMC-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.50
Rot. Bonds

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

7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 949069) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID949069
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3
InChIInChI=1S/C13H14N4OS/c1-7-16-12-10(11-14-6-15-17(7)11)8-4-13(2,3)18-5-9(8)19-12/h6H,4-5H2,1-3H3
InChIKeyMXGIKYQUWJSJMC-UHFFFAOYSA-N
XLogP2.50
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[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 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 949069) is 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1nc2sc3c(c2c2ncnn12)CC(C)(C)OC3.
What is the InChIKey of 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is MXGIKYQUWJSJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-7-16-12-10(11-14-6-15-17(7)11)8-4-13(2,3)18-5-9(8)19-12/h6H,4-5H2,1-3H3.
What are the key properties of 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 274.35 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 949069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).