1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea

C21H14FN5O4S2 — CID 20800170

IUPAC1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
SMILESO=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H14FN5O4S2/c22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28/h1-11H,(H,23,24)(H2,25,26,29)
InChIKeyWQUCQDUZYCCXJO-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.58
Rot. Bonds4

About 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea

1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 20800170) has the molecular formula C21H14FN5O4S2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

Compound Name1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
PubChem CID20800170
Molecular FormulaC21H14FN5O4S2
Molecular Weight483.51 g/mol
Exact Mass483.05
IUPAC Name1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
SMILESO=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H14FN5O4S2/c22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28/h1-11H,(H,23,24)(H2,25,26,29)
InChIKeyWQUCQDUZYCCXJO-UHFFFAOYSA-N
XLogP3.58
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea?
The IUPAC name of 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea (CID 20800170) is 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea.
What is the SMILES notation for 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea?
The canonical SMILES for 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea is O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.
What is the InChIKey of 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea?
The InChIKey is WQUCQDUZYCCXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O4S2/c22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28/h1-11H,(H,23,24)(H2,25,26,29).
What are the key properties of 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea?
1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 483.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 20800170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).