1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

C22H20FN5O5S2 — CID 20799345

IUPAC1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESCCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O
InChIInChI=1S/C22H20FN5O5S2/c1-2-9-24-14-3-5-16-13(10-14)11-19(29)28(21(16)30)18-7-4-15(12-25-18)26-22(31)27-35(32,33)20-8-6-17(23)34-20/h3-8,10,12,24H,2,9,11H2,1H3,(H2,26,27,31)
InChIKeyBQBCWZFUBLTWDF-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.34
Rot. Bonds7

About 1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799345) has the molecular formula C22H20FN5O5S2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20799345
Molecular FormulaC22H20FN5O5S2
Molecular Weight517.56 g/mol
Exact Mass517.09
IUPAC Name1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESCCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O
InChIInChI=1S/C22H20FN5O5S2/c1-2-9-24-14-3-5-16-13(10-14)11-19(29)28(21(16)30)18-7-4-15(12-25-18)26-22(31)27-35(32,33)20-8-6-17(23)34-20/h3-8,10,12,24H,2,9,11H2,1H3,(H2,26,27,31)
InChIKeyBQBCWZFUBLTWDF-UHFFFAOYSA-N
XLogP3.34
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.34
H-Bond Donors ≤ 53
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-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799345) is 1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is CCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.
What is the InChIKey of 1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is BQBCWZFUBLTWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O5S2/c1-2-9-24-14-3-5-16-13(10-14)11-19(29)28(21(16)30)18-7-4-15(12-25-18)26-22(31)27-35(32,33)20-8-6-17(23)34-20/h3-8,10,12,24H,2,9,11H2,1H3,(H2,26,27,31).
What are the key properties of 1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 517.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).