ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate

C16H20N2O3S — CID 916996

IUPACethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(C)OC3
InChIInChI=1S/C16H20N2O3S/c1-5-20-15(19)13-12(17)11-9-6-16(3,4)21-7-10(9)8(2)18-14(11)22-13/h5-7,17H2,1-4H3
InChIKeyMTULERJINJLZOA-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.21
Rot. Bonds2

About ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate

ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate (PubChem CID 916996) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate
PubChem CID916996
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(C)OC3
InChIInChI=1S/C16H20N2O3S/c1-5-20-15(19)13-12(17)11-9-6-16(3,4)21-7-10(9)8(2)18-14(11)22-13/h5-7,17H2,1-4H3
InChIKeyMTULERJINJLZOA-UHFFFAOYSA-N
XLogP3.21
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate with MolForge

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Related Compounds

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CID 666542
(3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone
CID 4905090
3-amino-12,12-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
CID 69279886
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CID 914223
ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
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CID 981016
ethyl 4-amino-3-methylthieno[2,3-c][1,2]thiazole-5-carboxylate
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ethyl 3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 1069989
3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
CID 3791228
13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
CID 919208
2-amino-1-(1-amino-5-methyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate?
The IUPAC name of ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate (CID 916996) is ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate?
The canonical SMILES for ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate is CCOC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(C)OC3.
What is the InChIKey of ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate?
The InChIKey is MTULERJINJLZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-5-20-15(19)13-12(17)11-9-6-16(3,4)21-7-10(9)8(2)18-14(11)22-13/h5-7,17H2,1-4H3.
What are the key properties of ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate?
ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate is sourced from PubChem (CID 916996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).