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EMD57033

CAT: 0127-BUP07821-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07821-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
147527-31-9
Synonyms
EMD 57033, EMD-57033, (+) -EMD 57033
Purity
=95%
Smiles
O=C(C1=CC(OC)=C(C=C1)OC)N2C3=CC=C(C([C@H](S4)C)=NNC4=O)C=C3CCC2

Chemical Information

Emd 53998

EMD 53998 is racemic; EMD 57439 is the (-)-isomer; EMD 57033 is the (+)-isomer

CAS Number147527-31-9
PubChem CID187079
IUPAC Name5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
Molecular FormulaC22H23N3O4S
Molecular Weight425.5
XLogP3.8
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity687
SMILES
CC1C(=NNC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)
InChIKey
IZLRMTJLQCLMKF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Emd 53998
CAS: 147527-31-9
CID: 187079
Formula: C22H23N3O4S
MW: 425.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.5
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass425.14092740
Monoisotopic Mass425.14092740
Topological Polar Surface Area106 Ų
Heavy Atom Count30
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
BUP07822-01EMD57439

Alternative Products

CatalogName
GTR19199263-01EMD57033

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