| CAS Number | 312915-07-4 |
| Catalog Number | AG01B2IB |
| Chemical Name | 3-({3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamoyl)propanoic acid |
| IUPAC Name | 4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid |
| InChI | InChI=1S/C12H12N2O3S/c13-6-8-7-2-1-3-9(7)18-12(8)14-10(15)4-5-11(16)17/h1-5H2,(H,14,15)(H,16,17) |
| InChI Key | CBZQKTUXYAJFKN-UHFFFAOYSA-N |
| MDL Number | MFCD00993635 |
| Molecular Formula | C12H12N2O3S |
| Molecular Weight | 264.3003 |
| SMILES | OC(CCC(NC1=C(C#N)C2=C(CCC2)S1)=O)=O |
| Synonyms | 3-({3-CYANO-4H,5H,6H-CYCLOPENTA[B]THIOPHEN-2-YL}CARBAMOYL)PROPANOIC ACID,
312915-07-4,
4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid,
AC1N7WMY,
ZINC4660806,
STK032462,
AKOS005892361,
IMED169985101,
EN300-269478,
CID4334490,
3-[(2-cyano-4-thiabicyclo[3.3.0]octa-2,9-dien-3-yl)carbamoyl]propanoic Acid,
|
| Complexity | 403 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.299g/mol |
| Monoisotopic Mass | 264.057g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 118A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number