14,14-dimethyl-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

C11H11N5OS — CID 658076

IUPAC14,14-dimethyl-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
SMILESCC1(C)Cc2c(sc3ncn4nnnc4c23)CO1
InChIInChI=1S/C11H11N5OS/c1-11(2)3-6-7(4-17-11)18-10-8(6)9-13-14-15-16(9)5-12-10/h5H,3-4H2,1-2H3
InChIKeyVDUAMMCFGZUNEJ-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.59
Rot. Bonds

About 14,14-dimethyl-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

14,14-dimethyl-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 658076) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 14,14-dimethyl-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 Name14,14-dimethyl-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 CID658076
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name14,14-dimethyl-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
SMILESCC1(C)Cc2c(sc3ncn4nnnc4c23)CO1
InChIInChI=1S/C11H11N5OS/c1-11(2)3-6-7(4-17-11)18-10-8(6)9-13-14-15-16(9)5-12-10/h5H,3-4H2,1-2H3
InChIKeyVDUAMMCFGZUNEJ-UHFFFAOYSA-N
XLogP1.59
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14,14-dimethyl-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 14,14-dimethyl-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 14,14-dimethyl-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 658076) is 14,14-dimethyl-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 14,14-dimethyl-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 14,14-dimethyl-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 CC1(C)Cc2c(sc3ncn4nnnc4c23)CO1.
What is the InChIKey of 14,14-dimethyl-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 VDUAMMCFGZUNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-11(2)3-6-7(4-17-11)18-10-8(6)9-13-14-15-16(9)5-12-10/h5H,3-4H2,1-2H3.
What are the key properties of 14,14-dimethyl-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?
14,14-dimethyl-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 261.31 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-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 658076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).