| CAS Number | 920868-45-7 |
| Catalog Number | AG01BJ0X |
| Chemical Name | 2-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide |
| IUPAC Name | 2-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide |
| InChI | InChI=1S/C22H23N5O2S2/c1-12(20(29)24-21-17(18(23)28)15-8-5-9-16(15)31-21)30-22-26-25-19(13-10-11-13)27(22)14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H2,23,28)(H,24,29) |
| InChI Key | MTAWXPCGCQTSOJ-UHFFFAOYSA-N |
| MDL Number | MFCD08518594 |
| Molecular Formula | C22H23N5O2S2 |
| Molecular Weight | 453.5803 |
| SMILES | C1(CC1)C=1N(C(=NN1)SC(C(=O)NC1=C(C2=C(S1)CCC2)C(=O)N)C)C2=CC=CC=C2 |
| Synonyms | 2-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide,
920868-45-7,
MCULE-3394801219,
|
| Complexity | 687 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 453.129g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 453.579g/mol |
| Monoisotopic Mass | 453.129g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 156A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
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Certificate of Analysis
Lot Number