14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene

C13H15N3OS — CID 658303

IUPAC14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene
SMILESCC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CO1
InChIInChI=1S/C13H15N3OS/c1-13(2)5-8-9(6-17-13)18-12-10(8)11-14-3-4-16(11)7-15-12/h7H,3-6H2,1-2H3
InChIKeyYEXLDLBPZSRCKK-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.34
Rot. Bonds

About 14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene

14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene (PubChem CID 658303) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene.

Molecular Properties

Compound Name14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene
PubChem CID658303
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene
SMILESCC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CO1
InChIInChI=1S/C13H15N3OS/c1-13(2)5-8-9(6-17-13)18-12-10(8)11-14-3-4-16(11)7-15-12/h7H,3-6H2,1-2H3
InChIKeyYEXLDLBPZSRCKK-UHFFFAOYSA-N
XLogP2.34
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene?
The IUPAC name of 14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene (CID 658303) is 14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene.
What is the SMILES notation for 14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene?
The canonical SMILES for 14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene is CC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CO1.
What is the InChIKey of 14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene?
The InChIKey is YEXLDLBPZSRCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-13(2)5-8-9(6-17-13)18-12-10(8)11-14-3-4-16(11)7-15-12/h7H,3-6H2,1-2H3.
What are the key properties of 14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene?
14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene has a molecular weight of 261.35 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-13-oxa-10-thia-3,6,8-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene is sourced from PubChem (CID 658303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).