ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate

C15H17NO2S — CID 15158023

IUPACethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc3c2c1CN(C)CC3
InChIInChI=1S/C15H17NO2S/c1-3-18-15(17)14-11-9-16(2)8-7-10-5-4-6-12(19-14)13(10)11/h4-6H,3,7-9H2,1-2H3
InChIKeyLFXAMQOYSKGGHV-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.07
Rot. Bonds2

About ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate

ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate (PubChem CID 15158023) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate.

Molecular Properties

Compound Nameethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate
PubChem CID15158023
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Nameethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc3c2c1CN(C)CC3
InChIInChI=1S/C15H17NO2S/c1-3-18-15(17)14-11-9-16(2)8-7-10-5-4-6-12(19-14)13(10)11/h4-6H,3,7-9H2,1-2H3
InChIKeyLFXAMQOYSKGGHV-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate with MolForge

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Related Compounds

ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
CID 15158033
methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
CID 14836268
ethyl 3-amino-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylate
CID 171987495
ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate
CID 155577537
ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 155577564
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5146460
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
CID 84686583
ethyl 1,6-dimethyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 58117012
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 152677428
3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
CID 84796972
ethyl 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41334880

Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate?
The IUPAC name of ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate (CID 15158023) is ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate.
What is the SMILES notation for ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate?
The canonical SMILES for ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate is CCOC(=O)c1sc2cccc3c2c1CN(C)CC3.
What is the InChIKey of ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate?
The InChIKey is LFXAMQOYSKGGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-3-18-15(17)14-11-9-16(2)8-7-10-5-4-6-12(19-14)13(10)11/h4-6H,3,7-9H2,1-2H3.
What are the key properties of ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate?
ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate is sourced from PubChem (CID 15158023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).