SR8278

CAT: 0127-BUP14385-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP14385-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1254944-66-5

Purity

=98%

Smiles

CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1

Chemical Information

SR8278

structure in first source

CAS Number	1254944-66-5
PubChem CID	53393127
IUPAC Name	ethyl 2-(5-methylsulfanylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
Molecular Formula	C18H19NO3S2
Molecular Weight	361.5
XLogP	4.1
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	473

SMILES

CCOC(=O)C1CC2=CC=CC=C2CN1C(=O)C3=CC=C(S3)SC

InChI

InChI=1S/C18H19NO3S2/c1-3-22-18(21)14-10-12-6-4-5-7-13(12)11-19(14)17(20)15-8-9-16(23-2)24-15/h4-9,14H,3,10-11H2,1-2H3

InChIKey

UIEBLUZPSFAFOC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1254944-66-5

CID: 53393127

Formula: C18H19NO3S2

MW: 361.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	361.5
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	361.08063582
Monoisotopic Mass	361.08063582
Topological Polar Surface Area	100 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	473
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes