SPL-334

CAT: 0926-NCB34751-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-NCB34751-01Size:0.5 g

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

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CAS Number

688347-51-5

MDL Number

MFCD05032783

Smiles

C1=CC=C (C (=C1) CSC2=NC3=C (C (=O) N2CC4=CC=C (C=C4) C (=O) O) SC=C3) C#N

Molecular Formula

C22H15N3O3S2

Molecular Weight

433.5 g/mol

Controlled

Chemical Information

Spl-334

inhibitor of S-nitrosoglutathione reductase

CAS Number	688347-51-5
PubChem CID	3651705
IUPAC Name	4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
Molecular Formula	C22H15N3O3S2
Molecular Weight	433.5
XLogP	4.1
Topological Polar Surface Area	147
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	30
Formal Charge	0
Complexity	741

SMILES

C1=CC=C(C(=C1)CSC2=NC3=C(C(=O)N2CC4=CC=C(C=C4)C(=O)O)SC=C3)C#N

InChI

InChI=1S/C22H15N3O3S2/c23-11-16-3-1-2-4-17(16)13-30-22-24-18-9-10-29-19(18)20(26)25(22)12-14-5-7-15(8-6-14)21(27)28/h1-10H,12-13H2,(H,27,28)

InChIKey

UWWSCLNCHCROLL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 688347-51-5

CID: 3651705

Formula: C22H15N3O3S2

MW: 433.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	433.5
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	433.05548370
Monoisotopic Mass	433.05548370
Topological Polar Surface Area	147 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	741
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
BUD88600-01	SPL-410
XP181825-01	Porphyra 334
HHC50066-01	ML 334
PP51135	Myhc-α 334-352
VMD36133-01	Spl-707, potent, selective and orally available signal peptide peptidase-like 2a (sppl2a) inhibitor
FI104132-01	INCB 3344
FL39690	Light stabilizer 3346