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

C20H13ClN6O4S2 — CID 20800157

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 20800157) has the molecular formula C20H13ClN6O4S2 and a molecular weight of 500.95 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
• PubChem CID: 20800157
• Molecular Formula: C20H13ClN6O4S2
• Molecular Weight: 500.95 g/mol
• Exact Mass: 500.01
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C20H13ClN6O4S2/c21-16-2-4-18(32-16)33(30,31)26-20(29)25-12-1-3-17(22-9-12)27-6-5-11-7-14-15(24-10-23-14)8-13(11)19(27)28/h1-10H,(H,23,24)(H2,25,26,29)
• InChIKey: QMMPXVAGXDABFA-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.95
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 20800157) is 1-(5-chlorothiophen-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-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

The InChIKey is QMMPXVAGXDABFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6O4S2/c21-16-2-4-18(32-16)33(30,31)26-20(29)25-12-1-3-17(22-9-12)27-6-5-11-7-14-15(24-10-23-14)8-13(11)19(27)28/h1-10H,(H,23,24)(H2,25,26,29).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 500.95 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 20800157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).