1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

C20H12FN5O5S2 — CID 20800166

IUPAC1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C20H12FN5O5S2/c21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h1-10H,(H2,24,25,28)
InChIKeyRJKVHPZRHAQCHM-UHFFFAOYSA-N
MW485.48 g/mol
LogP3.24
Rot. Bonds4

About 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 20800166) has the molecular formula C20H12FN5O5S2 and a molecular weight of 485.48 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
PubChem CID20800166
Molecular FormulaC20H12FN5O5S2
Molecular Weight485.48 g/mol
Exact Mass485.03
IUPAC Name1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C20H12FN5O5S2/c21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h1-10H,(H2,24,25,28)
InChIKeyRJKVHPZRHAQCHM-UHFFFAOYSA-N
XLogP3.24
TPSA136.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 20800166) is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is O=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The InChIKey is RJKVHPZRHAQCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN5O5S2/c21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h1-10H,(H2,24,25,28).
What are the key properties of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 485.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 20800166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).