ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate

C22H27BrN2O5S — CID 146363001

IUPACethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OCC)sc(-c2cccc(NC3CCNCC3)c2)c1Br
InChIInChI=1S/C22H27BrN2O5S/c1-3-28-17(26)13-30-19-18(23)20(31-21(19)22(27)29-4-2)14-6-5-7-16(12-14)25-15-8-10-24-11-9-15/h5-7,12,15,24-25H,3-4,8-11,13H2,1-2H3
InChIKeyVZUFOBOMSKJFDP-UHFFFAOYSA-N
MW511.44 g/mol
LogP4.46
Rot. Bonds9

About ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate

ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate (PubChem CID 146363001) has the molecular formula C22H27BrN2O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
PubChem CID146363001
Molecular FormulaC22H27BrN2O5S
Molecular Weight511.44 g/mol
Exact Mass510.08
IUPAC Nameethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OCC)sc(-c2cccc(NC3CCNCC3)c2)c1Br
InChIInChI=1S/C22H27BrN2O5S/c1-3-28-17(26)13-30-19-18(23)20(31-21(19)22(27)29-4-2)14-6-5-7-16(12-14)25-15-8-10-24-11-9-15/h5-7,12,15,24-25H,3-4,8-11,13H2,1-2H3
InChIKeyVZUFOBOMSKJFDP-UHFFFAOYSA-N
XLogP4.46
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate (CID 146363001) is ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OCC)sc(-c2cccc(NC3CCNCC3)c2)c1Br.
What is the InChIKey of ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate?
The InChIKey is VZUFOBOMSKJFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O5S/c1-3-28-17(26)13-30-19-18(23)20(31-21(19)22(27)29-4-2)14-6-5-7-16(12-14)25-15-8-10-24-11-9-15/h5-7,12,15,24-25H,3-4,8-11,13H2,1-2H3.
What are the key properties of ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate?
ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate has a molecular weight of 511.44 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 146363001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).