| CAS Number | 749920-50-1 |
| Catalog Number | AG019JO8 |
| Chemical Name | methyl 3-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate |
| IUPAC Name | methyl 3-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate |
| InChI | InChI=1S/C14H21NO2S/c1-14(2,3)8-5-6-9-10(7-8)18-12(11(9)15)13(16)17-4/h8H,5-7,15H2,1-4H3 |
| InChI Key | BIPFQDJTLXZSBS-UHFFFAOYSA-N |
| MDL Number | MFCD06337014 |
| Molecular Formula | C14H21NO2S |
| Molecular Weight | 267.3870 |
| SMILES | COC(C1=C(N)C2=C(CC(C(C)(C)C)CC2)S1)=O |
| Synonyms | methyl 3-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate,
749920-50-1,
AC1NMHWJ,
AC1Q42I3,
CTK6J1532,
AKOS008967701,
MCULE-4326084052,
NE44923,
EN300-09973,
SR-01000053482,
SR-01000053482-1,
Z56989624,
methyl 3-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzo[b]thiophene-2-carboxylate,
ZINC02656551,
CID5010282,
|
| Complexity | 326 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 267.129g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.387g/mol |
| Monoisotopic Mass | 267.129g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 80.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number