4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione

C17H22N2O3S — CID 661588

IUPAC4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione
SMILESCCC1CC2(C)NC(=O)c3c(sc4c3CC(C)(C)OC4)N2C1=O
InChIInChI=1S/C17H22N2O3S/c1-5-9-6-17(4)18-13(20)12-10-7-16(2,3)22-8-11(10)23-15(12)19(17)14(9)21/h9H,5-8H2,1-4H3,(H,18,20)
InChIKeyMCUUPBUDSNANFJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.82
Rot. Bonds1

About 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione

4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione (PubChem CID 661588) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione.

Molecular Properties

Compound Name4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione
PubChem CID661588
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione
SMILESCCC1CC2(C)NC(=O)c3c(sc4c3CC(C)(C)OC4)N2C1=O
InChIInChI=1S/C17H22N2O3S/c1-5-9-6-17(4)18-13(20)12-10-7-16(2,3)22-8-11(10)23-15(12)19(17)14(9)21/h9H,5-8H2,1-4H3,(H,18,20)
InChIKeyMCUUPBUDSNANFJ-UHFFFAOYSA-N
XLogP2.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione with MolForge

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Related Compounds

6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 758945
5h-Thieno[2,3-c]pyran-3-carboxamide, 4,7-dihydro-5,5-dimethyl-2-[[(phenylamino)carbonyl]amino]-
CID 777124
N-(3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl)-2-oxopyrrolidine-3-carboxamide
CID 117858217
3-benzyl-6,6-dimethyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 1046983
5,5-Dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxamide
CID 8034751
3,6,6-trimethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 1070370
2-(1-isopropyl-6,6-dimethyl-2,4-dioxo-5,6-dihydro-1H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(2H,4H,8H)-yl)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 16415026
2-(1-ethyl-6,6-dimethyl-2,4-dioxo-5,6-dihydro-1H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(2H,4H,8H)-yl)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 17585625
6-Butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 658069
N-((tetrahydrofuran-2-yl)methyl)-2-(1,6,6-trimethyl-2,4-dioxo-5,6-dihydro-1H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(2H,4H,8H)-yl)acetamide
CID 16422246
2-(6,6-dimethyl-2,4-dioxo-5,6-dihydro-1H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-3(2H,4H,8H)-yl)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 17583728
N-(3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 117857594

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione?
The IUPAC name of 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione (CID 661588) is 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione.
What is the SMILES notation for 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione?
The canonical SMILES for 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione is CCC1CC2(C)NC(=O)c3c(sc4c3CC(C)(C)OC4)N2C1=O.
What is the InChIKey of 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione?
The InChIKey is MCUUPBUDSNANFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-5-9-6-17(4)18-13(20)12-10-7-16(2,3)22-8-11(10)23-15(12)19(17)14(9)21/h9H,5-8H2,1-4H3,(H,18,20).
What are the key properties of 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione?
4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione has a molecular weight of 334.44 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6,12,12-trimethyl-13-oxa-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15)-diene-3,8-dione is sourced from PubChem (CID 661588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).