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EMD57439

CAT: 0127-BUP07822-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07822-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
148714-88-9
Synonyms
EMD-57439, EMD 57439
Purity
=98%
Smiles
O=C(C1=CC(OC)=C(C=C1)OC)N2C3=CC=C(C([C@@H](S4)C)=NNC4=O)C=C3CCC2

Chemical Information

CID 15681557
CAS Number148714-88-9
PubChem CID15681557
IUPAC Name(6S)-5-[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
C[C@H]1C(=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)/t13-/m0/s1
InChIKey
IZLRMTJLQCLMKF-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of CID 15681557
CAS: 148714-88-9
CID: 15681557
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 Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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