| CAS Number | 924116-79-0 |
| Catalog Number | AG019K6F |
| Chemical Name | 3-(3,4-Dihydroisoquinolin-2(1h)-ylsulfonyl)thiophene-2-carboxylic acid |
| IUPAC Name | 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxylic acid |
| InChI | InChI=1S/C14H13NO4S2/c16-14(17)13-12(6-8-20-13)21(18,19)15-7-5-10-3-1-2-4-11(10)9-15/h1-4,6,8H,5,7,9H2,(H,16,17) |
| InChI Key | DTKJYYPJXFMPGE-UHFFFAOYSA-N |
| MDL Number | MFCD08444478 |
| Molecular Formula | C14H13NO4S2 |
| Molecular Weight | 323.3873 |
| SMILES | OC(C1=C(S(N2CC3=C(C=CC=C3)CC2)(=O)=O)C=CS1)=O |
| Synonyms | 3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)thiophene-2-carboxylic acid,
3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)thiophene-2-carboxylic acid,
924116-79-0,
AC1Q725R,
CTK7J1485,
ZINC9576716,
AKOS009102774,
MCULE-7392776667,
NE29936,
EN300-25706,
Z220068170,
|
| Complexity | 502 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 323.029g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 323.381g/mol |
| Monoisotopic Mass | 323.029g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 111A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number