6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate

C18H17FN3O4S2- — CID 140806627

IUPAC6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate
SMILESO=S(=O)(Nc1cc2c([O-])nccc2cc1F)c1ccc(N2CCC(O)CC2)s1
InChIInChI=1S/C18H18FN3O4S2/c19-14-9-11-3-6-20-18(24)13(11)10-15(14)21-28(25,26)17-2-1-16(27-17)22-7-4-12(23)5-8-22/h1-3,6,9-10,12,21,23H,4-5,7-8H2,(H,20,24)/p-1
InChIKeyMWEDPYZRXWIRNI-UHFFFAOYSA-M
MW422.48 g/mol
LogP2.27
Rot. Bonds4

About 6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate

6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate (PubChem CID 140806627) has the molecular formula C18H17FN3O4S2- and a molecular weight of 422.48 g/mol. Its IUPAC name is 6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate.

Molecular Properties

Compound Name6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate
PubChem CID140806627
Molecular FormulaC18H17FN3O4S2-
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Name6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate
SMILESO=S(=O)(Nc1cc2c([O-])nccc2cc1F)c1ccc(N2CCC(O)CC2)s1
InChIInChI=1S/C18H18FN3O4S2/c19-14-9-11-3-6-20-18(24)13(11)10-15(14)21-28(25,26)17-2-1-16(27-17)22-7-4-12(23)5-8-22/h1-3,6,9-10,12,21,23H,4-5,7-8H2,(H,20,24)/p-1
InChIKeyMWEDPYZRXWIRNI-UHFFFAOYSA-M
XLogP2.27
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate?
The IUPAC name of 6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate (CID 140806627) is 6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate.
What is the SMILES notation for 6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate?
The canonical SMILES for 6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate is O=S(=O)(Nc1cc2c([O-])nccc2cc1F)c1ccc(N2CCC(O)CC2)s1.
What is the InChIKey of 6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate?
The InChIKey is MWEDPYZRXWIRNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18FN3O4S2/c19-14-9-11-3-6-20-18(24)13(11)10-15(14)21-28(25,26)17-2-1-16(27-17)22-7-4-12(23)5-8-22/h1-3,6,9-10,12,21,23H,4-5,7-8H2,(H,20,24)/p-1.
What are the key properties of 6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate?
6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate has a molecular weight of 422.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]sulfonylamino]isoquinolin-1-olate is sourced from PubChem (CID 140806627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).