Arotinolol hydrochloride

CAT: 0926-FA146940-01Size: 0.01 gDry Ice: NoHazardous: No

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CAT#:0926-FA146940-01Size:0.01 g

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CAS Number

68377-91-3

MDL Number

MFCD00941421

Smiles

CC (C) (C) NCC (CSC1=NC (=CS1) C2=CC=C (S2) C (=O) N) O.Cl

Molecular Formula

C15H22ClN3O2S3

Molecular Weight

408 g/mol

Controlled

Chemical Information

Arotinolol Hydrochloride

Arotinolol hydrochloride is a member of thiophenes and an aromatic amide.

CAS Number	68377-91-3
PubChem CID	155032
IUPAC Name	5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide;hydrochloride
Molecular Formula	C15H22ClN3O2S3
Molecular Weight	408.0
Topological Polar Surface Area	170
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	24
Formal Charge	0
Complexity	406

SMILES

CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O.Cl

InChI

InChI=1S/C15H21N3O2S3.ClH/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20;/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20);1H

InChIKey

XXDAXBZYUXLDRD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 68377-91-3

CID: 155032

Formula: C15H22ClN3O2S3

MW: 408.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	408.0
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	407.0562682
Monoisotopic Mass	407.0562682
Topological Polar Surface Area	170 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	406
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	2
Compound Is Canonicalized	Yes

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