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

C21H12Cl2N4O5S2 — CID 20800133

IUPAC1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H12Cl2N4O5S2/c22-14-8-12(25-21(29)26-34(30,31)19-4-3-18(23)33-19)1-2-16(14)27-6-5-11-7-15-17(32-10-24-15)9-13(11)20(27)28/h1-10H,(H2,25,26,29)
InChIKeyONIHYHHEGYIVOH-UHFFFAOYSA-N
MW535.39 g/mol
LogP5.01
Rot. Bonds4

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

1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20800133) has the molecular formula C21H12Cl2N4O5S2 and a molecular weight of 535.39 g/mol. Its IUPAC name is 1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID20800133
Molecular FormulaC21H12Cl2N4O5S2
Molecular Weight535.39 g/mol
Exact Mass533.96
IUPAC Name1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H12Cl2N4O5S2/c22-14-8-12(25-21(29)26-34(30,31)19-4-3-18(23)33-19)1-2-16(14)27-6-5-11-7-15-17(32-10-24-15)9-13(11)20(27)28/h1-10H,(H2,25,26,29)
InChIKeyONIHYHHEGYIVOH-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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20800133) is 1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is ONIHYHHEGYIVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N4O5S2/c22-14-8-12(25-21(29)26-34(30,31)19-4-3-18(23)33-19)1-2-16(14)27-6-5-11-7-15-17(32-10-24-15)9-13(11)20(27)28/h1-10H,(H2,25,26,29).
What are the key properties of 1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea 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-[3-chloro-4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20800133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).