1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

C26H20FN5O4S2 — CID 20799215

IUPAC1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(-c3ccncc3)c2c1
InChIInChI=1S/C26H20FN5O4S2/c1-28-17-4-6-19-20(13-17)21(16-8-10-29-11-9-16)15-32(25(19)33)23-7-5-18(14-22(23)27)30-26(34)31-38(35,36)24-3-2-12-37-24/h2-15,28H,1H3,(H2,30,31,34)
InChIKeyZEPFHINCQUEXNL-UHFFFAOYSA-N
MW549.61 g/mol
LogP4.81
Rot. Bonds6

About 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 20799215) has the molecular formula C26H20FN5O4S2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

Compound Name1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
PubChem CID20799215
Molecular FormulaC26H20FN5O4S2
Molecular Weight549.61 g/mol
Exact Mass549.09
IUPAC Name1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(-c3ccncc3)c2c1
InChIInChI=1S/C26H20FN5O4S2/c1-28-17-4-6-19-20(13-17)21(16-8-10-29-11-9-16)15-32(25(19)33)23-7-5-18(14-22(23)27)30-26(34)31-38(35,36)24-3-2-12-37-24/h2-15,28H,1H3,(H2,30,31,34)
InChIKeyZEPFHINCQUEXNL-UHFFFAOYSA-N
XLogP4.81
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The IUPAC name of 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (CID 20799215) is 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.
What is the SMILES notation for 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The canonical SMILES for 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(-c3ccncc3)c2c1.
What is the InChIKey of 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The InChIKey is ZEPFHINCQUEXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O4S2/c1-28-17-4-6-19-20(13-17)21(16-8-10-29-11-9-16)15-32(25(19)33)23-7-5-18(14-22(23)27)30-26(34)31-38(35,36)24-3-2-12-37-24/h2-15,28H,1H3,(H2,30,31,34).
What are the key properties of 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 549.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 20799215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).