ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate

C20H23FN2O3S — CID 55529713

IUPACethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCCC2c2ccc(F)cc2)cc1C
InChIInChI=1S/C20H23FN2O3S/c1-3-26-20(25)19-13(2)11-18(27-19)22-17(24)12-23-10-4-5-16(23)14-6-8-15(21)9-7-14/h6-9,11,16H,3-5,10,12H2,1-2H3,(H,22,24)
InChIKeyDIZRFEUVENYOQI-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.15
Rot. Bonds6

About ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 55529713) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID55529713
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Nameethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCCC2c2ccc(F)cc2)cc1C
InChIInChI=1S/C20H23FN2O3S/c1-3-26-20(25)19-13(2)11-18(27-19)22-17(24)12-23-10-4-5-16(23)14-6-8-15(21)9-7-14/h6-9,11,16H,3-5,10,12H2,1-2H3,(H,22,24)
InChIKeyDIZRFEUVENYOQI-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
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 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 55529713) is ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CN2CCCC2c2ccc(F)cc2)cc1C.
What is the InChIKey of ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is DIZRFEUVENYOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-3-26-20(25)19-13(2)11-18(27-19)22-17(24)12-23-10-4-5-16(23)14-6-8-15(21)9-7-14/h6-9,11,16H,3-5,10,12H2,1-2H3,(H,22,24).
What are the key properties of ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 390.48 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 5-[[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55529713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).