VU0152099

CAT: 0127-BUP13327-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13327-02Size:25 mg

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

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CAS Number

612514-42-8

Synonyms

VU 0152099, VU-0152099

Purity

=98%

Smiles

Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc1ccc2OCOc2c1

Chemical Information

VU0152099

CAS Number	612514-42-8
PubChem CID	1541501
IUPAC Name	3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
Molecular Formula	C18H17N3O3S
Molecular Weight	355.4
XLogP	3.8
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	508

SMILES

CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC4=C(C=C3)OCO4)N)C

InChI

InChI=1S/C18H17N3O3S/c1-9-5-10(2)21-18-14(9)15(19)16(25-18)17(22)20-7-11-3-4-12-13(6-11)24-8-23-12/h3-6H,7-8,19H2,1-2H3,(H,20,22)

InChIKey

AZOGCTMOKNTHIU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 612514-42-8

CID: 1541501

Formula: C18H17N3O3S

MW: 355.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	355.4
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	355.09906259
Monoisotopic Mass	355.09906259
Topological Polar Surface Area	115 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	508
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

Catalog	Name
BUP03949-01	VU0155094
BUP05641-01	VU0155069

Catalog	Name
MBS3616517-01	VU0152099