4H-Cyclopenta(b)thiophene-2-carboxylic acid, 5,6-dihydro-3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, ethyl ester
Basic information
- CAS
85462-77-7- Standard SMILES
CCOC(=O)c1sc2c(c1OCC(O)CNC(C)(C)C)CCC2- InChIKey
CYYGWOYIZFGDFB-UHFFFAOYSA-N- Molecular formula
- C17H27NO4S
- Average molar mass
- 341.5 g/mol
- Monoisotopic mass
- 341.16607952
Names & identifiers
- Preferred name
- 4H-Cyclopenta(b)thiophene-2-carboxylic acid, 5,6-dihydro-3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, ethyl ester
- IUPAC
- ethyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
- English name
- ethyl 6-[2-hydroxy-3-(tert-butylamino)propoxy]-8-thiabicyclo[3.3.0]oct a-6,9-diene-7-carboxylate
- Molecular formula
- C17H27NO4S
- Molecular weight
- 341.46558
Names & synonyms
BRN 60680794H-Cyclopenta(b)thiophene-2-carboxylic acid, 5,6-dihydro-3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, ethyl ester85462-77-7RefChem:297500DTXSID701005991ethyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylateethyl 6-[2-hydroxy-3-(tert-butylamino)propoxy]-8-thiabicyclo[3.3.0]oct a-6,9-diene-7-carboxylate
Database identifiers
- CAS
85462-77-7- PubChem CID
- 3069892
- DTXSID
DTXSID701005991
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 96 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 399
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Related reactions
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Compound notes
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