ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate

C20H20FN3O4S2 — CID 20944625

IUPACethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H20FN3O4S2/c1-2-28-20(25)18-19(17-14(21)6-5-7-15(17)29-18)30(26,27)24-12-10-23(11-13-24)16-8-3-4-9-22-16/h3-9H,2,10-13H2,1H3
InChIKeyXFKWZLSALVIPPD-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.12
Rot. Bonds5

About ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 20944625) has the molecular formula C20H20FN3O4S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
PubChem CID20944625
Molecular FormulaC20H20FN3O4S2
Molecular Weight449.53 g/mol
Exact Mass449.09
IUPAC Nameethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H20FN3O4S2/c1-2-28-20(25)18-19(17-14(21)6-5-7-15(17)29-18)30(26,27)24-12-10-23(11-13-24)16-8-3-4-9-22-16/h3-9H,2,10-13H2,1H3
InChIKeyXFKWZLSALVIPPD-UHFFFAOYSA-N
XLogP3.12
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate (CID 20944625) is ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is XFKWZLSALVIPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S2/c1-2-28-20(25)18-19(17-14(21)6-5-7-15(17)29-18)30(26,27)24-12-10-23(11-13-24)16-8-3-4-9-22-16/h3-9H,2,10-13H2,1H3.
What are the key properties of ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).