ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

C19H19FN2O3S — CID 645743

IUPACethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H19FN2O3S/c1-3-25-19(24)16-9-17-15(8-12(2)26-17)22(16)11-18(23)21-10-13-4-6-14(20)7-5-13/h4-9H,3,10-11H2,1-2H3,(H,21,23)
InChIKeyVFQIVKZUNCYPMP-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.64
Rot. Bonds6

About ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 645743) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID645743
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Nameethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H19FN2O3S/c1-3-25-19(24)16-9-17-15(8-12(2)26-17)22(16)11-18(23)21-10-13-4-6-14(20)7-5-13/h4-9H,3,10-11H2,1-2H3,(H,21,23)
InChIKeyVFQIVKZUNCYPMP-UHFFFAOYSA-N
XLogP3.64
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 645743) is ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is VFQIVKZUNCYPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-3-25-19(24)16-9-17-15(8-12(2)26-17)22(16)11-18(23)21-10-13-4-6-14(20)7-5-13/h4-9H,3,10-11H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 645743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).