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

C13H14N4O2S — CID 35715101

IUPAC7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-one
SMILESCc1nc2sc3c(c2c2nc(=O)[nH]n12)CC(C)(C)OC3
InChIInChI=1S/C13H14N4O2S/c1-6-14-11-9(10-15-12(18)16-17(6)10)7-4-13(2,3)19-5-8(7)20-11/h4-5H2,1-3H3,(H,16,18)
InChIKeyRJTGIYTZKRQAJK-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.79
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),2,7,11(16)-tetraen-4-one

7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-one (PubChem CID 35715101) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 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),2,7,11(16)-tetraen-4-one.

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),2,7,11(16)-tetraen-4-one
PubChem CID35715101
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-one
SMILESCc1nc2sc3c(c2c2nc(=O)[nH]n12)CC(C)(C)OC3
InChIInChI=1S/C13H14N4O2S/c1-6-14-11-9(10-15-12(18)16-17(6)10)7-4-13(2,3)19-5-8(7)20-11/h4-5H2,1-3H3,(H,16,18)
InChIKeyRJTGIYTZKRQAJK-UHFFFAOYSA-N
XLogP1.79
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
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),2,7,11(16)-tetraen-4-one with MolForge

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Related Compounds

4-Imino-6,6-dimethyl-5,8-dihydro-4H,6H-7-oxa-9-thia-1,3-diaza-fluoren-3-ylamine
CID 826481
3,6,11,11-tetramethyl-11,12-dihydro-2H,9H-pyrano[4'',3'':4',5']thieno[2',3':4,5]pyrimido[1,6-b][1,2,4]triazin-2-one
CID 947543
4-imino-2,6,6-trimethyl-5,8-dihydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(6H)-amine
CID 2960253
2-ethyl-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-4-thione
CID 950153
3,3-dimethyl-1,3,4,7,8,9-hexahydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrrolo[1,2-a]pyrimidin-5-imine
CID 658278
10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3-thiol
CID 826364
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
10,10-dimethyl-5-(methylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione
CID 746521
4-imino-7,7-dimethyl-7,8-dihydro-5H-pyrano[3',4':4,5]thieno[2,3-d]pyrimidin-3(4H)-amine
CID 839008
N-(5-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)acetamide
CID 899303
10-ethyl-10-methyl-5-(methylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3-thiol
CID 2908490
3-ethyl-6,11,11-trimethyl-11,12-dihydro-2H,9H-pyrano[4'',3'':4',5']thieno[2',3':4,5]pyrimido[1,6-b][1,2,4]triazin-2-one
CID 22333423

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),2,7,11(16)-tetraen-4-one?
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),2,7,11(16)-tetraen-4-one (CID 35715101) is 7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-one.
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),2,7,11(16)-tetraen-4-one?
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),2,7,11(16)-tetraen-4-one is Cc1nc2sc3c(c2c2nc(=O)[nH]n12)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),2,7,11(16)-tetraen-4-one?
The InChIKey is RJTGIYTZKRQAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-6-14-11-9(10-15-12(18)16-17(6)10)7-4-13(2,3)19-5-8(7)20-11/h4-5H2,1-3H3,(H,16,18).
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),2,7,11(16)-tetraen-4-one?
7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-one has a molecular weight of 290.35 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 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),2,7,11(16)-tetraen-4-one is sourced from PubChem (CID 35715101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).