GSK2945

CAT: 0926-NHC07112-02Size: 100 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-NHC07112-02Size:100 mg

Selected

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

Quick Request Actions

CAS Number

1438071-12-5

Smiles

CC1=C (SC (=N1) N) C2=CC=C (C=C2) S (=O) (=O) C

Molecular Formula

C20H18Cl2N2O2S

Molecular Weight

421.3 g/mol

Controlled

Chemical Information

N-[(4-chloro-2-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

CAS Number	1438071-12-5
PubChem CID	71682479
IUPAC Name	N-[(4-chloro-2-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
Molecular Formula	C20H18Cl2N2O2S
Molecular Weight	421.3
XLogP	6.2
Topological Polar Surface Area	77.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	485

SMILES

CC1=C(C=CC(=C1)Cl)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[N+](=O)[O-]

InChI

InChI=1S/C20H18Cl2N2O2S/c1-14-10-18(22)7-4-16(14)12-23(11-15-2-5-17(21)6-3-15)13-19-8-9-20(27-19)24(25)26/h2-10H,11-13H2,1H3

InChIKey

NXCSEAQOKPSNJV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1438071-12-5

CID: 71682479

Formula: C20H18Cl2N2O2S

MW: 421.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	421.3
XLogP3	6.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	420.0466044
Monoisotopic Mass	420.0466044
Topological Polar Surface Area	77.3 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	485
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