1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea

C21H15ClFN3O5S2 — CID 20799632

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea
SMILESCOc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1
InChIInChI=1S/C21H15ClFN3O5S2/c1-31-14-4-2-12-8-9-26(20(27)15(12)11-14)17-5-3-13(10-16(17)23)24-21(28)25-33(29,30)19-7-6-18(22)32-19/h2-11H,1H3,(H2,24,25,28)
InChIKeyHYNXEYXHAHZQEY-UHFFFAOYSA-N
MW507.95 g/mol
LogP4.36
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea (PubChem CID 20799632) has the molecular formula C21H15ClFN3O5S2 and a molecular weight of 507.95 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea
PubChem CID20799632
Molecular FormulaC21H15ClFN3O5S2
Molecular Weight507.95 g/mol
Exact Mass507.01
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea
SMILESCOc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1
InChIInChI=1S/C21H15ClFN3O5S2/c1-31-14-4-2-12-8-9-26(20(27)15(12)11-14)17-5-3-13(10-16(17)23)24-21(28)25-33(29,30)19-7-6-18(22)32-19/h2-11H,1H3,(H2,24,25,28)
InChIKeyHYNXEYXHAHZQEY-UHFFFAOYSA-N
XLogP4.36
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.95
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea (CID 20799632) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea is COc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea?
The InChIKey is HYNXEYXHAHZQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O5S2/c1-31-14-4-2-12-8-9-26(20(27)15(12)11-14)17-5-3-13(10-16(17)23)24-21(28)25-33(29,30)19-7-6-18(22)32-19/h2-11H,1H3,(H2,24,25,28).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea has a molecular weight of 507.95 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 20799632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).