5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one

C16H18N4O2S — CID 22333423

IUPAC5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one
SMILESCCc1nn2c(C)nc3sc4c(c3c2nc1=O)CC(C)(C)OC4
InChIInChI=1S/C16H18N4O2S/c1-5-10-14(21)18-13-12-9-6-16(3,4)22-7-11(9)23-15(12)17-8(2)20(13)19-10/h5-7H2,1-4H3
InChIKeyXWRIYCUMWUWZHO-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.42
Rot. Bonds1

About 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one

5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one (PubChem CID 22333423) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one.

Molecular Properties

Compound Name5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one
PubChem CID22333423
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one
SMILESCCc1nn2c(C)nc3sc4c(c3c2nc1=O)CC(C)(C)OC4
InChIInChI=1S/C16H18N4O2S/c1-5-10-14(21)18-13-12-9-6-16(3,4)22-7-11(9)23-15(12)17-8(2)20(13)19-10/h5-7H2,1-4H3
InChIKeyXWRIYCUMWUWZHO-UHFFFAOYSA-N
XLogP2.42
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one?
The IUPAC name of 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one (CID 22333423) is 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one.
What is the SMILES notation for 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one?
The canonical SMILES for 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one is CCc1nn2c(C)nc3sc4c(c3c2nc1=O)CC(C)(C)OC4.
What is the InChIKey of 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one?
The InChIKey is XWRIYCUMWUWZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-5-10-14(21)18-13-12-9-6-16(3,4)22-7-11(9)23-15(12)17-8(2)20(13)19-10/h5-7H2,1-4H3.
What are the key properties of 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one?
5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one has a molecular weight of 330.41 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8,15,15-trimethyl-14-oxa-11-thia-3,6,7,9-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,5,8,12(17)-pentaen-4-one is sourced from PubChem (CID 22333423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).