methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate

C14H17NO3S — CID 79368579

IUPACmethyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate
SMILESCOC(=O)C1CSC2Cc3ccc(OC)cc3C2N1
InChIInChI=1S/C14H17NO3S/c1-17-9-4-3-8-5-12-13(10(8)6-9)15-11(7-19-12)14(16)18-2/h3-4,6,11-13,15H,5,7H2,1-2H3
InChIKeyINCKJNKRJVTEML-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.54
Rot. Bonds2

About methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate

methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate (PubChem CID 79368579) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate
PubChem CID79368579
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namemethyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate
SMILESCOC(=O)C1CSC2Cc3ccc(OC)cc3C2N1
InChIInChI=1S/C14H17NO3S/c1-17-9-4-3-8-5-12-13(10(8)6-9)15-11(7-19-12)14(16)18-2/h3-4,6,11-13,15H,5,7H2,1-2H3
InChIKeyINCKJNKRJVTEML-UHFFFAOYSA-N
XLogP1.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate?
The IUPAC name of methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate (CID 79368579) is methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate is COC(=O)C1CSC2Cc3ccc(OC)cc3C2N1.
What is the InChIKey of methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate?
The InChIKey is INCKJNKRJVTEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-17-9-4-3-8-5-12-13(10(8)6-9)15-11(7-19-12)14(16)18-2/h3-4,6,11-13,15H,5,7H2,1-2H3.
What are the key properties of methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate?
methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylate is sourced from PubChem (CID 79368579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).