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methyl 3-(3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylate

methyl 3-(3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylate

CAS: 321430-89-1

Formula: C16H10ClF3N2O4S2

SMILES: COC(=O)C1=C(C=CS1)N1C(=O)CC(SC2=C(Cl)C=C(C=N2)C(F)(F)F)C1=O

IUPAC: methyl 3-(3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-2,5-dioxopyrrolidin-1-yl)thiophene-2-carboxylate

InChI: InChI=1/C16H10ClF3N2O4S2/c1-26-15(25)12-9(2-3-27-12)22-11(23)5-10(14(22)24)28-13-8(17)4-7(6-21-13)16(18,19)20/h2-4,6,10H,5H2,1H3

Composition: C (42.63%), H (2.24%), Cl (7.86%), F (12.64%), N (6.21%), O (14.20%), S (14.22%)

Molar Mass: 450.83

Atom Count: 38

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 449.9722613
Formal Charge 0
FSP3 0.25
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey ZXJYFVRCQIBRHV-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 96.85
Topological Polar Surface Area 76.57
Polarizability 36.54
Ring Count 3
Rotatable Bond Count 6

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 321430-89-1 $51.35-$86.31$51.35$63.37$86.31
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