ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate

C19H21FN2O2S — CID 44543708

IUPACethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1c(CNCc2ccccc2F)c2sc(C)cc2n1C
InChIInChI=1S/C19H21FN2O2S/c1-4-24-19(23)17-14(18-16(22(17)3)9-12(2)25-18)11-21-10-13-7-5-6-8-15(13)20/h5-9,21H,4,10-11H2,1-3H3
InChIKeyZHAJCYCEXLLTAI-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.15
Rot. Bonds6

About ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 44543708) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID44543708
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Nameethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1c(CNCc2ccccc2F)c2sc(C)cc2n1C
InChIInChI=1S/C19H21FN2O2S/c1-4-24-19(23)17-14(18-16(22(17)3)9-12(2)25-18)11-21-10-13-7-5-6-8-15(13)20/h5-9,21H,4,10-11H2,1-3H3
InChIKeyZHAJCYCEXLLTAI-UHFFFAOYSA-N
XLogP4.15
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate (CID 44543708) is ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1c(CNCc2ccccc2F)c2sc(C)cc2n1C.
What is the InChIKey of ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is ZHAJCYCEXLLTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-4-24-19(23)17-14(18-16(22(17)3)9-12(2)25-18)11-21-10-13-7-5-6-8-15(13)20/h5-9,21H,4,10-11H2,1-3H3.
What are the key properties of ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(2-fluorophenyl)methylamino]methyl]-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 44543708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).