4-Desmethoxy omeprazole sulfide

CAT: 0926-ID63496-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-ID63496-01Size:250 mg

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CAS Number

704910-89-4

Synonyms

2-[[ (3,5-Dimethyl-2-pyridinyl) methyl]thio]-6-methoxy-1H-benzimidazole

MDL Number

MFCD08274764

Smiles

CC1=CC (=C (N=C1) CSC2=NC3=C (N2) C=C (C=C3) OC) C

Molecular Formula

C16H17N3OS

Molecular Weight

299.39 g/mol

Controlled

Chemical Information

4-Desmethoxy Omeprazole Sulfide

CAS Number	704910-89-4
PubChem CID	71315703
IUPAC Name	2-[(3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
Molecular Formula	C16H17N3OS
Molecular Weight	299.4
XLogP	3.5
Topological Polar Surface Area	76.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	343

SMILES

CC1=CC(=C(N=C1)CSC2=NC3=C(N2)C=C(C=C3)OC)C

InChI

InChI=1S/C16H17N3OS/c1-10-6-11(2)15(17-8-10)9-21-16-18-13-5-4-12(20-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)

InChIKey

YTUHHMNQRUNZTP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 704910-89-4

CID: 71315703

Formula: C16H17N3OS

MW: 299.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	299.4
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	299.10923335
Monoisotopic Mass	299.10923335
Topological Polar Surface Area	76.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	343
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
FD21223-01	4-Desmethoxy-4-chloro omeprazole sulfide
WDC60070-01	4-Hydroxy omeprazole sulfone
FD138952-01	Desmethoxy ranolazine
BXC88117-01	Desmethoxy apixaban
FD21220	Desmethoxy yangonin
FM26561-01	Omeprazole
FD32799-01	4,4'-Dihydroxydiphenyl sulfide
FB18243-01	4-Benzoyl-4'-methyldiphenyl sulfide
JMB29391-01	Omeprazole-d6
FO165430-01	(R) -Omeprazole

Catalog	Name
CS-T-16123	4-Desmethoxy Omeprazole Sulfide
008507	4-Desmethoxy Omeprazole-d3 Sulfide
271612-01	4-Desmethoxy-4-nitro omeprazole sulfide
sc-210027	4-Desmethoxy-4-chloro Omeprazole Sulfide
T84954-01	4-hydroxy Omeprazole sulfide
MBS6025329-01	4-Acetyloxy Omeprazole Sulfide
MBS3612990-01	4-Desmethoxy Omeprazole
TRC-D446933-100MG	4'-Desmethoxy Omeprazole