ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate

C14H17N3O2S — CID 155810606

IUPACethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1cc2c(n1C)-c1nc(N)sc1CCC2
InChIInChI=1S/C14H17N3O2S/c1-3-19-13(18)9-7-8-5-4-6-10-11(12(8)17(9)2)16-14(15)20-10/h7H,3-6H2,1-2H3,(H2,15,16)
InChIKeyZFAWLAONJYJHFW-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.40
Rot. Bonds2

About ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate

ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate (PubChem CID 155810606) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate
PubChem CID155810606
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nameethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1cc2c(n1C)-c1nc(N)sc1CCC2
InChIInChI=1S/C14H17N3O2S/c1-3-19-13(18)9-7-8-5-4-6-10-11(12(8)17(9)2)16-14(15)20-10/h7H,3-6H2,1-2H3,(H2,15,16)
InChIKeyZFAWLAONJYJHFW-UHFFFAOYSA-N
XLogP2.40
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 155811846
ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate
CID 122705237
ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate
CID 61385445
ethyl 1,6-dimethyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 58117012
ethyl 4,5-diethyl-1-methylpyrrole-2-carboxylate
CID 19374234
ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 55182732
ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
CID 145189628
ethyl 4-amino-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46658129
ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate
CID 71669693
ethyl 2-amino-4-(3,5-dichlorophenyl)-1,3-thiazole-5-carboxylate
CID 34173292
ethyl 6-methylthieno[2,3-b]pyrrole-5-carboxylate
CID 118913719
ethyl 1-[(2,4-dimethylphenyl)methyl]-7-oxo-5,6-dihydro-4H-indole-2-carboxylate
CID 162425697

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate?
The IUPAC name of ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate (CID 155810606) is ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate?
The canonical SMILES for ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate is CCOC(=O)c1cc2c(n1C)-c1nc(N)sc1CCC2.
What is the InChIKey of ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate?
The InChIKey is ZFAWLAONJYJHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-19-13(18)9-7-8-5-4-6-10-11(12(8)17(9)2)16-14(15)20-10/h7H,3-6H2,1-2H3,(H2,15,16).
What are the key properties of ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate?
ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate has a molecular weight of 291.38 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate is sourced from PubChem (CID 155810606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).