| CAS Number | 743453-44-3 |
| Catalog Number | AG00FC8N |
| Chemical Name | 2-(3-Methylbut-2-enamido)-4-phenylthiophene-3-carboxylic acid |
| IUPAC Name | 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylic acid |
| InChI | InChI=1S/C16H15NO3S/c1-10(2)8-13(18)17-15-14(16(19)20)12(9-21-15)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,18)(H,19,20) |
| InChI Key | IGEOTGHPIWCSHX-UHFFFAOYSA-N |
| MDL Number | MFCD05263819 |
| Molecular Formula | C16H15NO3S |
| Molecular Weight | 301.3602 |
| SMILES | O=C(C1=C(NC(C=C(C)C)=O)SC=C1C2=CC=CC=C2)O |
| Synonyms | 2-[(3-methylbut-2-enoyl)amino]-4-phenylthiophene-3-carboxylic acid,
2-(3-methylbut-2-enamido)-4-phenylthiophene-3-carboxylic acid,
743453-44-3,
EN300-09183,
AC1MOWWX,
AC1Q2A1M,
CTK5J8621,
ZINC3887686,
AKOS027427129,
MCULE-1583894600,
NE30151,
SR-01000050597,
J-507582,
SR-01000050597-1,
Z55175747,
2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylic acid,
CID3376028,
2-(3-methylbut-2-enoylamino)-4-phenyl-thiophene-3-carboxylic Acid,
|
| Complexity | 425 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 301.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.36g/mol |
| Monoisotopic Mass | 301.077g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 94.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number