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

C13H14N4OS — CID 608183

IUPAC4,14,14-trimethyl-10-oxa-13-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1nc2c3c4c(oc3ncn2n1)CSC(C)(C)C4
InChIInChI=1S/C13H14N4OS/c1-7-15-11-10-8-4-13(2,3)19-5-9(8)18-12(10)14-6-17(11)16-7/h6H,4-5H2,1-3H3
InChIKeyJUBIMKVTYUVBSH-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.75
Rot. Bonds

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

4,14,14-trimethyl-10-oxa-13-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 608183) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4,14,14-trimethyl-10-oxa-13-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 Name4,14,14-trimethyl-10-oxa-13-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID608183
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4,14,14-trimethyl-10-oxa-13-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1nc2c3c4c(oc3ncn2n1)CSC(C)(C)C4
InChIInChI=1S/C13H14N4OS/c1-7-15-11-10-8-4-13(2,3)19-5-9(8)18-12(10)14-6-17(11)16-7/h6H,4-5H2,1-3H3
InChIKeyJUBIMKVTYUVBSH-UHFFFAOYSA-N
XLogP2.75
TPSA56.22 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 ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,14,14-trimethyl-10-oxa-13-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 4,14,14-trimethyl-10-oxa-13-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 4,14,14-trimethyl-10-oxa-13-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 608183) is 4,14,14-trimethyl-10-oxa-13-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 4,14,14-trimethyl-10-oxa-13-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 4,14,14-trimethyl-10-oxa-13-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1nc2c3c4c(oc3ncn2n1)CSC(C)(C)C4.
What is the InChIKey of 4,14,14-trimethyl-10-oxa-13-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 JUBIMKVTYUVBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-7-15-11-10-8-4-13(2,3)19-5-9(8)18-12(10)14-6-17(11)16-7/h6H,4-5H2,1-3H3.
What are the key properties of 4,14,14-trimethyl-10-oxa-13-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4,14,14-trimethyl-10-oxa-13-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 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14,14-trimethyl-10-oxa-13-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 608183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).