1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea

C23H20ClFN4O5S2 — CID 20799663

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
SMILESCCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O
InChIInChI=1S/C23H20ClFN4O5S2/c1-2-9-26-14-3-5-16-13(10-14)11-20(30)29(22(16)31)18-6-4-15(12-17(18)25)27-23(32)28-36(33,34)21-8-7-19(24)35-21/h3-8,10,12,26H,2,9,11H2,1H3,(H2,27,28,32)
InChIKeyINEGUNKAVRVPQK-UHFFFAOYSA-N
MW551.02 g/mol
LogP4.60
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea (PubChem CID 20799663) has the molecular formula C23H20ClFN4O5S2 and a molecular weight of 551.02 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
PubChem CID20799663
Molecular FormulaC23H20ClFN4O5S2
Molecular Weight551.02 g/mol
Exact Mass550.05
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
SMILESCCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O
InChIInChI=1S/C23H20ClFN4O5S2/c1-2-9-26-14-3-5-16-13(10-14)11-20(30)29(22(16)31)18-6-4-15(12-17(18)25)27-23(32)28-36(33,34)21-8-7-19(24)35-21/h3-8,10,12,26H,2,9,11H2,1H3,(H2,27,28,32)
InChIKeyINEGUNKAVRVPQK-UHFFFAOYSA-N
XLogP4.60
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.60
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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea (CID 20799663) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea is CCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The InChIKey is INEGUNKAVRVPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O5S2/c1-2-9-26-14-3-5-16-13(10-14)11-20(30)29(22(16)31)18-6-4-15(12-17(18)25)27-23(32)28-36(33,34)21-8-7-19(24)35-21/h3-8,10,12,26H,2,9,11H2,1H3,(H2,27,28,32).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea has a molecular weight of 551.02 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 20799663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).