HBT1

CAT: 0127-BUP11029-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11029-02Size:25 mg

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

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CAS Number

489408-02-8

Purity

=98%

Smiles

Cc1cc(nn1CC(=O)Nc1sc2CCCCc2c1C(N)=O)C(F)(F)F

Chemical Information

2-(((5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CAS Number	489408-02-8
PubChem CID	1222102
IUPAC Name	2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Molecular Formula	C16H17F3N4O2S
Molecular Weight	386.4
XLogP	3.2
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	562

SMILES

CC1=CC(=NN1CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N)C(F)(F)F

InChI

InChI=1S/C16H17F3N4O2S/c1-8-6-11(16(17,18)19)22-23(8)7-12(24)21-15-13(14(20)25)9-4-2-3-5-10(9)26-15/h6H,2-5,7H2,1H3,(H2,20,25)(H,21,24)

InChIKey

PHLXSNIEQIKENK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 489408-02-8

CID: 1222102

Formula: C16H17F3N4O2S

MW: 386.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	386.4
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	386.10243146
Monoisotopic Mass	386.10243146
Topological Polar Surface Area	118 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	562
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
BA6763-100	HBT1
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