ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate

C15H18N2O3S — CID 712868

IUPACethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate
SMILESCCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3
InChIInChI=1S/C15H18N2O3S/c1-4-19-14(18)12-11(16)9-5-8-7-20-15(2,3)6-10(8)17-13(9)21-12/h5H,4,6-7,16H2,1-3H3
InChIKeyOXTDIDZHDPESOG-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.91
Rot. Bonds2

About ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate

ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate (PubChem CID 712868) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate
PubChem CID712868
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate
SMILESCCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3
InChIInChI=1S/C15H18N2O3S/c1-4-19-14(18)12-11(16)9-5-8-7-20-15(2,3)6-10(8)17-13(9)21-12/h5H,4,6-7,16H2,1-3H3
InChIKeyOXTDIDZHDPESOG-UHFFFAOYSA-N
XLogP2.91
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate with MolForge

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Related Compounds

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CID 704064
CID 738459
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CID 931282
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CID 753338
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CID 888534
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CID 916305
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CID 917057
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CID 1395543
CID 1395543

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
The IUPAC name of ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate (CID 712868) is ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
The canonical SMILES for ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate is CCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3.
What is the InChIKey of ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
The InChIKey is OXTDIDZHDPESOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-19-14(18)12-11(16)9-5-8-7-20-15(2,3)6-10(8)17-13(9)21-12/h5H,4,6-7,16H2,1-3H3.
What are the key properties of ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate is sourced from PubChem (CID 712868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).