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

C20H16FN3O2S — CID 168546914

IUPACmethyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1SCc1cccc(F)c1
InChIInChI=1S/C20H16FN3O2S/c1-26-20(25)19-18(23)14(10-22)11-24(19)16-7-2-3-8-17(16)27-12-13-5-4-6-15(21)9-13/h2-9,11H,12,23H2,1H3
InChIKeyPKLWLIOJZPVNAD-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.15
Rot. Bonds5

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

methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168546914) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
PubChem CID168546914
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Namemethyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1SCc1cccc(F)c1
InChIInChI=1S/C20H16FN3O2S/c1-26-20(25)19-18(23)14(10-22)11-24(19)16-7-2-3-8-17(16)27-12-13-5-4-6-15(21)9-13/h2-9,11H,12,23H2,1H3
InChIKeyPKLWLIOJZPVNAD-UHFFFAOYSA-N
XLogP4.15
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate
CID 168550163
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate
CID 168550075
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate
CID 168549618
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate (CID 168546914) is methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1SCc1cccc(F)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is PKLWLIOJZPVNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-26-20(25)19-18(23)14(10-22)11-24(19)16-7-2-3-8-17(16)27-12-13-5-4-6-15(21)9-13/h2-9,11H,12,23H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 4.15, 5 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-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).