1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea

C22H20FN5O5S2 — CID 67966543

IUPAC1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
SMILESNCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O
InChIInChI=1S/C22H20FN5O5S2/c23-17-12-15(26-22(31)27-35(32,33)20-2-1-9-34-20)4-6-18(17)28-19(29)11-13-10-14(25-8-7-24)3-5-16(13)21(28)30/h1-6,9-10,12,25H,7-8,11,24H2,(H2,26,27,31)
InChIKeyJYPCASFBUZEDDJ-UHFFFAOYSA-N
MW517.56 g/mol
LogP2.50
Rot. Bonds7

About 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea

1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 67966543) has the molecular formula C22H20FN5O5S2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

Compound Name1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
PubChem CID67966543
Molecular FormulaC22H20FN5O5S2
Molecular Weight517.56 g/mol
Exact Mass517.09
IUPAC Name1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
SMILESNCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O
InChIInChI=1S/C22H20FN5O5S2/c23-17-12-15(26-22(31)27-35(32,33)20-2-1-9-34-20)4-6-18(17)28-19(29)11-13-10-14(25-8-7-24)3-5-16(13)21(28)30/h1-6,9-10,12,25H,7-8,11,24H2,(H2,26,27,31)
InChIKeyJYPCASFBUZEDDJ-UHFFFAOYSA-N
XLogP2.50
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?
The IUPAC name of 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea (CID 67966543) is 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea.
What is the SMILES notation for 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?
The canonical SMILES for 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea is NCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.
What is the InChIKey of 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?
The InChIKey is JYPCASFBUZEDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O5S2/c23-17-12-15(26-22(31)27-35(32,33)20-2-1-9-34-20)4-6-18(17)28-19(29)11-13-10-14(25-8-7-24)3-5-16(13)21(28)30/h1-6,9-10,12,25H,7-8,11,24H2,(H2,26,27,31).
What are the key properties of 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea?
1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 517.56 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 67966543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).