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methyl 2-(2-cyanoacetamido)-4,5-dimethylthiophene-3-carboxylate

methyl 2-(2-cyanoacetamido)-4,5-dimethylthiophene-3-carboxylate

CAS: 545347-86-2

Formula: C11H12N2O3S

SMILES: COC(=O)C1=C(NC(=O)CC#N)SC(C)=C1C

IUPAC: methyl 2-(2-cyanoacetamido)-4,5-dimethylthiophene-3-carboxylate

InChI: InChI=1S/C11H12N2O3S/c1-6-7(2)17-10(9(6)11(15)16-3)13-8(14)4-5-12/h4H2,1-3H3,(H,13,14)

Composition: C (52.37%), H (4.79%), N (11.10%), O (19.02%), S (12.71%)

Molar Mass: 252.29

Atom Count: 29

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 252.056863428
Formal Charge 0
FSP3 0.36
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey FTSDQWUIWYOWFD-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 64.63
Topological Polar Surface Area 79.19
Polarizability 23.64
Ring Count 1
Rotatable Bond Count 4

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Purity LeadTime CAS PacketSize UnitPrice
95% <2 Days 545347-86-2 $269.51$269.51
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