ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate

C18H25NO2S — CID 90362090

IUPACethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate
SMILESCCOC(=O)C1C[C@]2(C)C3Cc4sccc4[C@]2(C)CC1N3C
InChIInChI=1S/C18H25NO2S/c1-5-21-16(20)11-9-18(3)15-8-14-12(6-7-22-14)17(18,2)10-13(11)19(15)4/h6-7,11,13,15H,5,8-10H2,1-4H3/t11?,13?,15?,17-,18+/m0/s1
InChIKeyZSFUEGVORKCUHV-QLLGWSTHSA-N
MW319.47 g/mol
LogP3.22
Rot. Bonds2

About ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate

ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate (PubChem CID 90362090) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate
PubChem CID90362090
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Nameethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate
SMILESCCOC(=O)C1C[C@]2(C)C3Cc4sccc4[C@]2(C)CC1N3C
InChIInChI=1S/C18H25NO2S/c1-5-21-16(20)11-9-18(3)15-8-14-12(6-7-22-14)17(18,2)10-13(11)19(15)4/h6-7,11,13,15H,5,8-10H2,1-4H3/t11?,13?,15?,17-,18+/m0/s1
InChIKeyZSFUEGVORKCUHV-QLLGWSTHSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate with MolForge

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Related Compounds

1-(4-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone
CID 21324574
1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone
CID 12880872
ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70593949
ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
CID 70594794
ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
CID 12881016
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70590358
ethyl (1R)-10-methyl-1-(2-phenylsulfanylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70593993
ethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 71458016
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate?
The IUPAC name of ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate (CID 90362090) is ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate.
What is the SMILES notation for ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate?
The canonical SMILES for ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate is CCOC(=O)C1C[C@]2(C)C3Cc4sccc4[C@]2(C)CC1N3C.
What is the InChIKey of ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate?
The InChIKey is ZSFUEGVORKCUHV-QLLGWSTHSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-5-21-16(20)11-9-18(3)15-8-14-12(6-7-22-14)17(18,2)10-13(11)19(15)4/h6-7,11,13,15H,5,8-10H2,1-4H3/t11?,13?,15?,17-,18+/m0/s1.
What are the key properties of ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate?
ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate has a molecular weight of 319.47 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,13S)-1,9,13-trimethyl-5-thia-9-azatetracyclo[8.3.1.02,6.08,13]tetradeca-2(6),3-diene-11-carboxylate is sourced from PubChem (CID 90362090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).