methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate

C15H19NO2S — CID 65170830

IUPACmethyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate
SMILESCOC(=O)C1CSC2CCCc3ccccc3C2N1
InChIInChI=1S/C15H19NO2S/c1-18-15(17)12-9-19-13-8-4-6-10-5-2-3-7-11(10)14(13)16-12/h2-3,5,7,12-14,16H,4,6,8-9H2,1H3
InChIKeyHKGOUKNWBBIPQN-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.31
Rot. Bonds1

About methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate

methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate (PubChem CID 65170830) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate
PubChem CID65170830
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Namemethyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate
SMILESCOC(=O)C1CSC2CCCc3ccccc3C2N1
InChIInChI=1S/C15H19NO2S/c1-18-15(17)12-9-19-13-8-4-6-10-5-2-3-7-11(10)14(13)16-12/h2-3,5,7,12-14,16H,4,6,8-9H2,1H3
InChIKeyHKGOUKNWBBIPQN-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate with MolForge

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Related Compounds

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CID 79368579
methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
CID 14790914
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
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CID 19794096
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CID 102001294
1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 87137453
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methyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetate
CID 63771406
3-methyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine
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CID 82905096
dimethyl (2R,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 7010165

Frequently Asked Questions

What is the IUPAC name of methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate?
The IUPAC name of methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate (CID 65170830) is methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate.
What is the SMILES notation for methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate?
The canonical SMILES for methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate is COC(=O)C1CSC2CCCc3ccccc3C2N1.
What is the InChIKey of methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate?
The InChIKey is HKGOUKNWBBIPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-18-15(17)12-9-19-13-8-4-6-10-5-2-3-7-11(10)14(13)16-12/h2-3,5,7,12-14,16H,4,6,8-9H2,1H3.
What are the key properties of methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate?
methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene-4-carboxylate is sourced from PubChem (CID 65170830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).