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

C21H12Cl2N4O5S2 — CID 20800134

IUPAC1-(4,5-dichlorothiophen-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)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C21H12Cl2N4O5S2/c22-15-9-18(33-19(15)23)34(30,31)26-21(29)25-12-1-3-13(4-2-12)27-6-5-11-7-16-17(32-10-24-16)8-14(11)20(27)28/h1-10H,(H2,25,26,29)
InChIKeyWXFSEOWOBUAADG-UHFFFAOYSA-N
MW535.39 g/mol
LogP5.01
Rot. Bonds4

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

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea (PubChem CID 20800134) has the molecular formula C21H12Cl2N4O5S2 and a molecular weight of 535.39 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
PubChem CID20800134
Molecular FormulaC21H12Cl2N4O5S2
Molecular Weight535.39 g/mol
Exact Mass533.96
IUPAC Name1-(4,5-dichlorothiophen-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)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C21H12Cl2N4O5S2/c22-15-9-18(33-19(15)23)34(30,31)26-21(29)25-12-1-3-13(4-2-12)27-6-5-11-7-16-17(32-10-24-16)8-14(11)20(27)28/h1-10H,(H2,25,26,29)
InChIKeyWXFSEOWOBUAADG-UHFFFAOYSA-N
XLogP5.01
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4,5-dichlorothiophen-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-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea (CID 20800134) is 1-(4,5-dichlorothiophen-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-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
The canonical SMILES for 1-(4,5-dichlorothiophen-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)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
The InChIKey is WXFSEOWOBUAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N4O5S2/c22-15-9-18(33-19(15)23)34(30,31)26-21(29)25-12-1-3-13(4-2-12)27-6-5-11-7-16-17(32-10-24-16)8-14(11)20(27)28/h1-10H,(H2,25,26,29).
What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea has a molecular weight of 535.39 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea is sourced from PubChem (CID 20800134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).