DCAC 50

CAT: 0926-BD171191-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-BD171191-02Size:50 mg

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

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CAS Number

497061-48-0

Synonyms

DCAC50;3-Amino-N- (2-bromo-4,6-difluorophenyl) -6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide

Smiles

C1CC2=CC3=C (N=C2C1) SC (=C3N) C (=O) NC4=C (C=C (C=C4Br) F) F

Molecular Formula

C17H12BrF2N3OS

Molecular Weight

424.26 g/mol

Controlled

Chemical Information

DC_AC50

CAS Number	497061-48-0
PubChem CID	1025330
IUPAC Name	6-amino-N-(2-bromo-4,6-difluorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
Molecular Formula	C17H12BrF2N3OS
Molecular Weight	424.3
XLogP	4.8
Topological Polar Surface Area	96.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	25
Formal Charge	0
Complexity	530

SMILES

C1CC2=CC3=C(N=C2C1)SC(=C3N)C(=O)NC4=C(C=C(C=C4Br)F)F

InChI

InChI=1S/C17H12BrF2N3OS/c18-10-5-8(19)6-11(20)14(10)23-16(24)15-13(21)9-4-7-2-1-3-12(7)22-17(9)25-15/h4-6H,1-3,21H2,(H,23,24)

InChIKey

DFNOJNBNTVQPCA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 497061-48-0

CID: 1025330

Formula: C17H12BrF2N3OS

MW: 424.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	424.3
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	422.98525
Monoisotopic Mass	422.98525
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	530
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes