S07662

CAT: 0127-BUP24069-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP24069-04Size:25 mg

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

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CAS Number

883226-64-0

Synonyms

S-07662, S 07662

MDL Number

MFCD04123081

Purity

≥98%

Smiles

O=C (NCC=1SC=CC1) NCC2=C (OC=3C=CC=CC32) C

Chemical Information

1-((2-Methylbenzofuran-3-yl)methyl)-3-(thiophen-2-ylmethyl)urea

a constitutive androstane receptor inverse agonist

CAS Number	883226-64-0
PubChem CID	2732040
IUPAC Name	1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea
Molecular Formula	C16H16N2O2S
Molecular Weight	300.4
XLogP	2.9
Topological Polar Surface Area	82.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	366

SMILES

CC1=C(C2=CC=CC=C2O1)CNC(=O)NCC3=CC=CS3

InChI

InChI=1S/C16H16N2O2S/c1-11-14(13-6-2-3-7-15(13)20-11)10-18-16(19)17-9-12-5-4-8-21-12/h2-8H,9-10H2,1H3,(H2,17,18,19)

InChIKey

UITFWLJMEZPXOF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 883226-64-0

CID: 2732040

Formula: C16H16N2O2S

MW: 300.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	300.4
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	300.09324893
Monoisotopic Mass	300.09324893
Topological Polar Surface Area	82.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	366
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
MBS5774495	S07662