methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate

C14H10F3N3O2S — CID 168550163

IUPACmethyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1SC(F)(F)F
InChIInChI=1S/C14H10F3N3O2S/c1-22-13(21)12-11(19)8(6-18)7-20(12)9-4-2-3-5-10(9)23-14(15,16)17/h2-5,7H,19H2,1H3
InChIKeyGKMGKKJBBSVMJU-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.33
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168550163) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate
PubChem CID168550163
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1SC(F)(F)F
InChIInChI=1S/C14H10F3N3O2S/c1-22-13(21)12-11(19)8(6-18)7-20(12)9-4-2-3-5-10(9)23-14(15,16)17/h2-5,7H,19H2,1H3
InChIKeyGKMGKKJBBSVMJU-UHFFFAOYSA-N
XLogP3.33
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
CID 168546914
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550479
methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548046
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate (CID 168550163) is methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1SC(F)(F)F.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is GKMGKKJBBSVMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-22-13(21)12-11(19)8(6-18)7-20(12)9-4-2-3-5-10(9)23-14(15,16)17/h2-5,7H,19H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 341.31 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168550163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).