methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

C15H19NO4S — CID 124843467

IUPACmethyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2ccsc2)O1
InChIInChI=1S/C15H19NO4S/c1-9-3-4-12-11(7-13(20-12)15(18)19-2)16(9)14(17)10-5-6-21-8-10/h5-6,8-9,11-13H,3-4,7H2,1-2H3/t9-,11-,12-,13+/m1/s1
InChIKeyDTHGJJXSZQLJFY-JHEVNIALSA-N
MW309.39 g/mol
LogP2.07
Rot. Bonds2

About methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (PubChem CID 124843467) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
PubChem CID124843467
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2ccsc2)O1
InChIInChI=1S/C15H19NO4S/c1-9-3-4-12-11(7-13(20-12)15(18)19-2)16(9)14(17)10-5-6-21-8-10/h5-6,8-9,11-13H,3-4,7H2,1-2H3/t9-,11-,12-,13+/m1/s1
InChIKeyDTHGJJXSZQLJFY-JHEVNIALSA-N
XLogP2.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-4-(3-methylfuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 119051843
methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124721376
methyl (2S,3aR,5R,7aR)-5-methyl-4-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124854646
methyl 5-methyl-4-(1-methyl-2,3-dihydroindole-6-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 136540864
methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124855242
methyl 4-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 122140016
methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124842551
methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124872476
methyl (2S,3aR,5R,7aS)-5-methyl-4-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124872504
(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
CID 122243172
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
CID 80677674
(2S,3aR,6aR)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124788949

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (CID 124843467) is methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2ccsc2)O1.
What is the InChIKey of methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The InChIKey is DTHGJJXSZQLJFY-JHEVNIALSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9-3-4-12-11(7-13(20-12)15(18)19-2)16(9)14(17)10-5-6-21-8-10/h5-6,8-9,11-13H,3-4,7H2,1-2H3/t9-,11-,12-,13+/m1/s1.
What are the key properties of methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 124843467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).