CPD2028

CAT: 0931-T8754-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T8754-02Size:5 mg

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

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CAS Number

2131091-31-9

Target

Others

Related Pathways

Others

Purity

0.9929

Bioactivity

CPD2028 is an intermediate of ND630, a potent acetyl coenzyme A carboxylase (ACC) inhibitor.

Smiles

Cc1c(sc2[nH]c(=O)n(c(=O)c12)C(C)(C)C(=O)OC(C)(C)C)-c1ncco1

Molecular Formula

C18H21N3O5S

Molecular Weight

391.4

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate

CAS Number	2131091-31-9
PubChem CID	130433756
IUPAC Name	tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate
Molecular Formula	C18H21N3O5S
Molecular Weight	391.4
XLogP	2.6
Topological Polar Surface Area	130
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	647

SMILES

CC1=C(SC2=C1C(=O)N(C(=O)N2)C(C)(C)C(=O)OC(C)(C)C)C3=NC=CO3

InChI

InChI=1S/C18H21N3O5S/c1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5,6)15(23)26-17(2,3)4/h7-8H,1-6H3,(H,20,24)

InChIKey

YQKKPOHWXWJHFG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2131091-31-9

CID: 130433756

Formula: C18H21N3O5S

MW: 391.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	391.4
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	391.12019195
Monoisotopic Mass	391.12019195
Topological Polar Surface Area	130 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	647
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

Alternative Products

Catalog	Name
M22744-01	CPD2028

CPD2028

Chemical Information

Alternative Products

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