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S 312

CAT: 0013-GTR19208121-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208121-02Size:50 mg
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Description
S 312
CAS Number
120004-07-1
Smiles
C (C (C) C) C=1C=2C (C (C (OC) =O) =C (C) NC2SC1) C3=CC (N (=O) =O) =CC=C3
Molecular Formula
C20H22N2O4S
Molecular Weight
386.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S 312

structure given in first source

CAS Number120004-07-1
PubChem CID129003
IUPAC Namemethyl 6-methyl-3-(2-methylpropyl)-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
Molecular FormulaC20H22N2O4S
Molecular Weight386.5
XLogP5.2
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity616
SMILES
CC1=C(C(C2=C(N1)SC=C2CC(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H22N2O4S/c1-11(2)8-14-10-27-19-18(14)17(16(12(3)21-19)20(23)26-4)13-6-5-7-15(9-13)22(24)25/h5-7,9-11,17,21H,8H2,1-4H3
InChIKey
UTLPUICHKZBRCI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S 312
CAS: 120004-07-1
CID: 129003
Formula: C20H22N2O4S
MW: 386.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.5
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass386.13002836
Monoisotopic Mass386.13002836
Topological Polar Surface Area112 Ų
Heavy Atom Count27
Formal Charge0
Complexity616
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

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