ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate

C20H19FN2O6S2 — CID 55691787

IUPACethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(F)cccc4s3)CC2)o1
InChIInChI=1S/C20H19FN2O6S2/c1-2-28-20(25)15-6-7-18(29-15)31(26,27)23-10-8-22(9-11-23)19(24)17-12-13-14(21)4-3-5-16(13)30-17/h3-7,12H,2,8-11H2,1H3
InChIKeyIXNYOKDKSNLZLC-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.96
Rot. Bonds5

About ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55691787) has the molecular formula C20H19FN2O6S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55691787
Molecular FormulaC20H19FN2O6S2
Molecular Weight466.51 g/mol
Exact Mass466.07
IUPAC Nameethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(F)cccc4s3)CC2)o1
InChIInChI=1S/C20H19FN2O6S2/c1-2-28-20(25)15-6-7-18(29-15)31(26,27)23-10-8-22(9-11-23)19(24)17-12-13-14(21)4-3-5-16(13)30-17/h3-7,12H,2,8-11H2,1H3
InChIKeyIXNYOKDKSNLZLC-UHFFFAOYSA-N
XLogP2.96
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 46464437
ethyl 5-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 60508490
ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55961526
ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55692469
ethyl 5-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55854470
ethyl 5-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 60508886
ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55692395
ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55965966
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 9370334
ethyl 5-[4-(9H-fluoren-9-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851016
ethyl 5-[4-[2-[(2R)-oxolan-2-yl]acetyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 51949011
ethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-2-carboxylate;hydrochloride
CID 120779372

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 55691787) is ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(F)cccc4s3)CC2)o1.
What is the InChIKey of ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is IXNYOKDKSNLZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O6S2/c1-2-28-20(25)15-6-7-18(29-15)31(26,27)23-10-8-22(9-11-23)19(24)17-12-13-14(21)4-3-5-16(13)30-17/h3-7,12H,2,8-11H2,1H3.
What are the key properties of ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55691787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).