EGFR/HER2/CDK9-IN-1

CAT: 0607-C8543-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0607-C8543-100Size:100 mg

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

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CAS Number

879730-44-6

Molecular Formula

C23H21N3O3S2

Molecular Weight

451.56

Storage Conditions

Store at -20°C

Chemical Information

Egfr/her2/cdk9-IN-1

CAS Number	879730-44-6
PubChem CID	24231093
IUPAC Name	4-[2-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)ethyl]benzenesulfonamide
Molecular Formula	C23H21N3O3S2
Molecular Weight	451.6
XLogP	3.8
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	751

SMILES

C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3C(=O)N2CCC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C23H21N3O3S2/c24-31(28,29)19-12-10-17(11-13-19)14-15-26-22(27)20-8-4-5-9-21(20)25-23(26)30-16-18-6-2-1-3-7-18/h1-13H,14-16H2,(H2,24,28,29)

InChIKey

BBMUYWDZIIQJMA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 879730-44-6

CID: 24231093

Formula: C23H21N3O3S2

MW: 451.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	451.6
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	451.10243389
Monoisotopic Mass	451.10243389
Topological Polar Surface Area	127 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	751
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