| CAS Number | 912287-56-0 |
| Catalog Number | AG00GU9M |
| Chemical Name | YHO-13177 |
| IUPAC Name | (Z)-2-(3,4-dimethoxyphenyl)-3-[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]prop-2-enenitrile |
| InChI | InChI=1S/C20H22N2O3S/c1-24-18-5-3-14(12-19(18)25-2)15(13-21)11-17-4-6-20(26-17)22-9-7-16(23)8-10-22/h3-6,11-12,16,23H,7-10H2,1-2H3/b15-11+ |
| InChI Key | NOGGBVNCVONHHC-RVDMUPIBSA-N |
| MDL Number | MFCD28900680 |
| Molecular Formula | C20H22N2O3S |
| Molecular Weight | 370.4653 |
| SMILES | COC=1C=C(C=CC1OC)/C(/C#N)=C/C=1SC(=CC1)N1CCC(CC1)O |
| Synonyms | YHO-13177,
YHO-13177,
912287-56-0,
(Z)-2-(3,4-dimethoxyphenyl)-3-(5-(4-hydroxypiperidin-1-yl)thiophen-2-yl)acrylonitrile,
SCHEMBL1960865,
SCHEMBL1960866,
NOGGBVNCVONHHC-RVDMUPIBSA-N,
EX-A2740,
AKOS030260393,
ZINC117645501,
ACN-054468,
CS-3968,
HY-12757,
(Z)-2-(3,4-dimethoxyphenyl)-3-[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]prop-2-enenitrile,
(Z)-2-(3,4-dimethoxy-phenyl)-3-[5-(4-hydroxy-piperidin-1-yl)-thiophen-2-yl]-acrylonitrile,
|
| Complexity | 538 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 370.135g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 370.467g/mol |
| Monoisotopic Mass | 370.135g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 94A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number