(2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone - CAS 1171405-33-6
Catalog: |
BB052833 |
Product Name: |
(2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone |
CAS: |
1171405-33-6 |
Synonyms: |
(2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone |
IUPAC Name: | (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone |
Molecular Weight: | 289.4 |
Molecular Formula: | C15H19N3OS |
Canonical SMILES: | CC1=C(C(=NN1C)C)C(=O)C2=C(SC3=C2CCCC3)N |
InChI: | InChI=1S/C15H19N3OS/c1-8-12(9(2)18(3)17-8)14(19)13-10-6-4-5-7-11(10)20-15(13)16/h4-7,16H2,1-3H3 |
InChI Key: | BRDLGQVHGJGVEJ-UHFFFAOYSA-N |
Boiling Point: | 513.4±50.0 °C at 760 mmHg |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 391 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 289.12488341 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 289.12488341 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 89.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.5 |
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