OTS514

CAT: 0926-NDC54055-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-NDC54055-01Size:10 mg

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

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CAS Number

1338540-55-8

Smiles

CC1=C (C=CC (=N1) OC) C2CCCN2C (C) C

Molecular Formula

C20H18N2O2S

Molecular Weight

350.4 g/mol

Controlled

Chemical Information

Pbk-IN-9

CAS Number	1338540-55-8
PubChem CID	67448290
IUPAC Name	9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
Molecular Formula	C20H18N2O2S
Molecular Weight	350.4
XLogP	3.4
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	494

SMILES

C[C@@H](CN)C1=CC=C(C=C1)C2=C(C=CC3=C2C4=C(C(=O)N3)SC=C4)O

InChI

InChI=1S/C20H18N2O2S/c1-11(10-21)12-2-4-13(5-3-12)17-16(23)7-6-15-18(17)14-8-9-25-19(14)20(24)22-15/h2-9,11,23H,10,21H2,1H3,(H,22,24)/t11-/m0/s1

InChIKey

GBOYXCBUDIJBBZ-NSHDSACASA-N

Chemical Structure

2D Structure

CAS: 1338540-55-8

CID: 67448290

Formula: C20H18N2O2S

MW: 350.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	350.4
XLogP3	3.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	350.10889899
Monoisotopic Mass	350.10889899
Topological Polar Surface Area	104 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	494
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes