methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C13H17N3O3S — CID 47353041

IUPACmethyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1cnns1
InChIInChI=1S/C13H17N3O3S/c1-19-13(18)10-6-8-4-2-3-5-9(8)16(10)12(17)11-7-14-15-20-11/h7-10H,2-6H2,1H3
InChIKeyPSUISGGEJBZPIJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.48
Rot. Bonds2

About methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 47353041) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID47353041
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namemethyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1cnns1
InChIInChI=1S/C13H17N3O3S/c1-19-13(18)10-6-8-4-2-3-5-9(8)16(10)12(17)11-7-14-15-20-11/h7-10H,2-6H2,1H3
InChIKeyPSUISGGEJBZPIJ-UHFFFAOYSA-N
XLogP1.48
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51075508
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl 1-[6-(cyclopropylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71937442
methyl (2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124816058
methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98716920
methyl (2S,3aR,7aR)-1-(5-methylfuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124801962
methyl (2S,3aR,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98716919
methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 97310711
methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94614244
methyl (2S,3aS,7aS)-1-(1-oxidopyridin-1-ium-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94134323
methyl (2S,3aS,7aR)-1-(1-oxidopyridin-1-ium-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124741094

Frequently Asked Questions

What is the IUPAC name of methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 47353041) is methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)c1cnns1.
What is the InChIKey of methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is PSUISGGEJBZPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-19-13(18)10-6-8-4-2-3-5-9(8)16(10)12(17)11-7-14-15-20-11/h7-10H,2-6H2,1H3.
What are the key properties of methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 47353041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).