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

C21H13ClN4O5S2 — CID 20800151

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H13ClN4O5S2/c22-18-5-6-19(32-18)33(29,30)25-21(28)24-13-1-3-14(4-2-13)26-8-7-12-9-16-17(31-11-23-16)10-15(12)20(26)27/h1-11H,(H2,24,25,28)
InChIKeyUPQFDCPIAKUWLY-UHFFFAOYSA-N
MW500.95 g/mol
LogP4.36
Rot. Bonds4

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea (PubChem CID 20800151) has the molecular formula C21H13ClN4O5S2 and a molecular weight of 500.95 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
PubChem CID20800151
Molecular FormulaC21H13ClN4O5S2
Molecular Weight500.95 g/mol
Exact Mass500.00
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H13ClN4O5S2/c22-18-5-6-19(32-18)33(29,30)25-21(28)24-13-1-3-14(4-2-13)26-8-7-12-9-16-17(31-11-23-16)10-15(12)20(26)27/h1-11H,(H2,24,25,28)
InChIKeyUPQFDCPIAKUWLY-UHFFFAOYSA-N
XLogP4.36
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.95
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea (CID 20800151) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea is O=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
The InChIKey is UPQFDCPIAKUWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O5S2/c22-18-5-6-19(32-18)33(29,30)25-21(28)24-13-1-3-14(4-2-13)26-8-7-12-9-16-17(31-11-23-16)10-15(12)20(26)27/h1-11H,(H2,24,25,28).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea has a molecular weight of 500.95 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea is sourced from PubChem (CID 20800151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).