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

C24H23FN4O5S2 — CID 67966387

IUPAC1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(C)s3)cc1F)C2=O
InChIInChI=1S/C24H23FN4O5S2/c1-3-10-26-16-5-7-18-15(11-16)12-21(30)29(23(18)31)20-8-6-17(13-19(20)25)27-24(32)28-36(33,34)22-9-4-14(2)35-22/h4-9,11,13,26H,3,10,12H2,1-2H3,(H2,27,28,32)
InChIKeyFRLUAQDELYKZBP-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.26
Rot. Bonds7

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

1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 67966387) has the molecular formula C24H23FN4O5S2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
PubChem CID67966387
Molecular FormulaC24H23FN4O5S2
Molecular Weight530.60 g/mol
Exact Mass530.11
IUPAC Name1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(C)s3)cc1F)C2=O
InChIInChI=1S/C24H23FN4O5S2/c1-3-10-26-16-5-7-18-15(11-16)12-21(30)29(23(18)31)20-8-6-17(13-19(20)25)27-24(32)28-36(33,34)22-9-4-14(2)35-22/h4-9,11,13,26H,3,10,12H2,1-2H3,(H2,27,28,32)
InChIKeyFRLUAQDELYKZBP-UHFFFAOYSA-N
XLogP4.26
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 67966387) is 1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is CCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(C)s3)cc1F)C2=O.
What is the InChIKey of 1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The InChIKey is FRLUAQDELYKZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5S2/c1-3-10-26-16-5-7-18-15(11-16)12-21(30)29(23(18)31)20-8-6-17(13-19(20)25)27-24(32)28-36(33,34)22-9-4-14(2)35-22/h4-9,11,13,26H,3,10,12H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 530.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 67966387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).