1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

C21H16N6O4S2 — CID 70956608

IUPAC1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5[nH]cnc5cc4c3=O)nc2)s1
InChIInChI=1S/C21H16N6O4S2/c1-12-2-5-19(32-12)33(30,31)26-21(29)25-14-3-4-18(22-10-14)27-7-6-13-8-16-17(24-11-23-16)9-15(13)20(27)28/h2-11H,1H3,(H,23,24)(H2,25,26,29)
InChIKeyGVMCIQUAQUURQG-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.14
Rot. Bonds4

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

1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 70956608) has the molecular formula C21H16N6O4S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
PubChem CID70956608
Molecular FormulaC21H16N6O4S2
Molecular Weight480.53 g/mol
Exact Mass480.07
IUPAC Name1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5[nH]cnc5cc4c3=O)nc2)s1
InChIInChI=1S/C21H16N6O4S2/c1-12-2-5-19(32-12)33(30,31)26-21(29)25-14-3-4-18(22-10-14)27-7-6-13-8-16-17(24-11-23-16)9-15(13)20(27)28/h2-11H,1H3,(H,23,24)(H2,25,26,29)
InChIKeyGVMCIQUAQUURQG-UHFFFAOYSA-N
XLogP3.14
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 70956608) is 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5[nH]cnc5cc4c3=O)nc2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The InChIKey is GVMCIQUAQUURQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O4S2/c1-12-2-5-19(32-12)33(30,31)26-21(29)25-14-3-4-18(22-10-14)27-7-6-13-8-16-17(24-11-23-16)9-15(13)20(27)28/h2-11H,1H3,(H,23,24)(H2,25,26,29).
What are the key properties of 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 480.53 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 70956608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).