methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate

C20H21NO3S — CID 139087361

IUPACmethyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate
SMILESCOC(=O)[C@@]12CSc3ccccc3[C@@H]1N(C)O[C@@H]2c1ccccc1C
InChIInChI=1S/C20H21NO3S/c1-13-8-4-5-9-14(13)18-20(19(22)23-3)12-25-16-11-7-6-10-15(16)17(20)21(2)24-18/h4-11,17-18H,12H2,1-3H3/t17-,18+,20-/m0/s1
InChIKeyVDBSWTZPDCOLCK-NSHGMRRFSA-N
MW355.46 g/mol
LogP3.92
Rot. Bonds2

About methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate

methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate (PubChem CID 139087361) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate
PubChem CID139087361
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namemethyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate
SMILESCOC(=O)[C@@]12CSc3ccccc3[C@@H]1N(C)O[C@@H]2c1ccccc1C
InChIInChI=1S/C20H21NO3S/c1-13-8-4-5-9-14(13)18-20(19(22)23-3)12-25-16-11-7-6-10-15(16)17(20)21(2)24-18/h4-11,17-18H,12H2,1-3H3/t17-,18+,20-/m0/s1
InChIKeyVDBSWTZPDCOLCK-NSHGMRRFSA-N
XLogP3.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate with MolForge

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Related Compounds

Methyl 3-(3-fluorophenyl)-1-methyl-1,3a,4,9b-tetrahydro-3H-thiochromeno[4,3-c]isoxazole-3a-carboxylate
CID 139087544
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11271799

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate?
The IUPAC name of methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate (CID 139087361) is methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate.
What is the SMILES notation for methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate?
The canonical SMILES for methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate is COC(=O)[C@@]12CSc3ccccc3[C@@H]1N(C)O[C@@H]2c1ccccc1C.
What is the InChIKey of methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate?
The InChIKey is VDBSWTZPDCOLCK-NSHGMRRFSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-13-8-4-5-9-14(13)18-20(19(22)23-3)12-25-16-11-7-6-10-15(16)17(20)21(2)24-18/h4-11,17-18H,12H2,1-3H3/t17-,18+,20-/m0/s1.
What are the key properties of methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate?
methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,9bR)-1-methyl-3-(2-methylphenyl)-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate is sourced from PubChem (CID 139087361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).