methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate

C16H17FN2O5S2 — CID 18591947

IUPACmethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C16H17FN2O5S2/c1-24-16(21)13-14(12-10(17)3-2-4-11(12)25-13)26(22,23)19-7-5-9(6-8-19)15(18)20/h2-4,9H,5-8H2,1H3,(H2,18,20)
InChIKeyZALUHCNMHLGWIE-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.71
Rot. Bonds4

About methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate

methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 18591947) has the molecular formula C16H17FN2O5S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID18591947
Molecular FormulaC16H17FN2O5S2
Molecular Weight400.45 g/mol
Exact Mass400.06
IUPAC Namemethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C16H17FN2O5S2/c1-24-16(21)13-14(12-10(17)3-2-4-11(12)25-13)26(22,23)19-7-5-9(6-8-19)15(18)20/h2-4,9H,5-8H2,1H3,(H2,18,20)
InChIKeyZALUHCNMHLGWIE-UHFFFAOYSA-N
XLogP1.71
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate (CID 18591947) is methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is ZALUHCNMHLGWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5S2/c1-24-16(21)13-14(12-10(17)3-2-4-11(12)25-13)26(22,23)19-7-5-9(6-8-19)15(18)20/h2-4,9H,5-8H2,1H3,(H2,18,20).
What are the key properties of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18591947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).