methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate

C12H8Cl2F2N2O2S — CID 68597400

IUPACmethyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2sc(F)c(CF)c2Cl)cc(N)c1Cl
InChIInChI=1S/C12H8Cl2F2N2O2S/c1-20-12(19)9-8(14)5(17)2-6(18-9)10-7(13)4(3-15)11(16)21-10/h2H,3H2,1H3,(H2,17,18)
InChIKeyMKKYXSXFBNVBPB-UHFFFAOYSA-N
MW353.18 g/mol
LogP4.09
Rot. Bonds3

About methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate

methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate (PubChem CID 68597400) has the molecular formula C12H8Cl2F2N2O2S and a molecular weight of 353.18 g/mol. Its IUPAC name is methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate
PubChem CID68597400
Molecular FormulaC12H8Cl2F2N2O2S
Molecular Weight353.18 g/mol
Exact Mass351.97
IUPAC Namemethyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2sc(F)c(CF)c2Cl)cc(N)c1Cl
InChIInChI=1S/C12H8Cl2F2N2O2S/c1-20-12(19)9-8(14)5(17)2-6(18-9)10-7(13)4(3-15)11(16)21-10/h2H,3H2,1H3,(H2,17,18)
InChIKeyMKKYXSXFBNVBPB-UHFFFAOYSA-N
XLogP4.09
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate (CID 68597400) is methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate is COC(=O)c1nc(-c2sc(F)c(CF)c2Cl)cc(N)c1Cl.
What is the InChIKey of methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate?
The InChIKey is MKKYXSXFBNVBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F2N2O2S/c1-20-12(19)9-8(14)5(17)2-6(18-9)10-7(13)4(3-15)11(16)21-10/h2H,3H2,1H3,(H2,17,18).
What are the key properties of methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate?
methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate has a molecular weight of 353.18 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-chloro-6-[3-chloro-5-fluoro-4-(fluoromethyl)thiophen-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 68597400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).