methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate

C15H19NO2S — CID 113306186

IUPACmethyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate
SMILESCOC(=O)C1CSC2CC(C)c3ccccc3C2N1
InChIInChI=1S/C15H19NO2S/c1-9-7-13-14(11-6-4-3-5-10(9)11)16-12(8-19-13)15(17)18-2/h3-6,9,12-14,16H,7-8H2,1-2H3
InChIKeyQTFMSXOZGUHHOC-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.48
Rot. Bonds1

About methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate

methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate (PubChem CID 113306186) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate
PubChem CID113306186
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Namemethyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate
SMILESCOC(=O)C1CSC2CC(C)c3ccccc3C2N1
InChIInChI=1S/C15H19NO2S/c1-9-7-13-14(11-6-4-3-5-10(9)11)16-12(8-19-13)15(17)18-2/h3-6,9,12-14,16H,7-8H2,1-2H3
InChIKeyQTFMSXOZGUHHOC-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate with MolForge

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Related Compounds

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CID 79368579
methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
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methyl (2R,4R)-4-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
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methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate
CID 112586707
dimethyl (2R,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 7010165
dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate
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(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 54511745
methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate
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methyl (3R,5R)-5-(2-fluorophenyl)piperidine-3-carboxylate
CID 96581577
methyl 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylate
CID 65171330
methyl (2R,4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 10921607

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate?
The IUPAC name of methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate (CID 113306186) is methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate?
The canonical SMILES for methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate is COC(=O)C1CSC2CC(C)c3ccccc3C2N1.
What is the InChIKey of methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate?
The InChIKey is QTFMSXOZGUHHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-9-7-13-14(11-6-4-3-5-10(9)11)16-12(8-19-13)15(17)18-2/h3-6,9,12-14,16H,7-8H2,1-2H3.
What are the key properties of methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate?
methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f][1,4]benzothiazine-2-carboxylate is sourced from PubChem (CID 113306186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).