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

C22H15ClN4O5S2 — CID 67966423

IUPAC1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
SMILESCc1cc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5ncoc5cc4c3=O)cc2)sc1Cl
InChIInChI=1S/C22H15ClN4O5S2/c1-12-8-19(33-20(12)23)34(30,31)26-22(29)25-14-2-4-15(5-3-14)27-7-6-13-9-17-18(32-11-24-17)10-16(13)21(27)28/h2-11H,1H3,(H2,25,26,29)
InChIKeyRAXNZDZUNAGKBO-UHFFFAOYSA-N
MW514.97 g/mol
LogP4.67
Rot. Bonds4

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

1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea (PubChem CID 67966423) has the molecular formula C22H15ClN4O5S2 and a molecular weight of 514.97 g/mol. Its IUPAC name is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
PubChem CID67966423
Molecular FormulaC22H15ClN4O5S2
Molecular Weight514.97 g/mol
Exact Mass514.02
IUPAC Name1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
SMILESCc1cc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5ncoc5cc4c3=O)cc2)sc1Cl
InChIInChI=1S/C22H15ClN4O5S2/c1-12-8-19(33-20(12)23)34(30,31)26-22(29)25-14-2-4-15(5-3-14)27-7-6-13-9-17-18(32-11-24-17)10-16(13)21(27)28/h2-11H,1H3,(H2,25,26,29)
InChIKeyRAXNZDZUNAGKBO-UHFFFAOYSA-N
XLogP4.67
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
The IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea (CID 67966423) is 1-(5-chloro-4-methylthiophen-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-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
The canonical SMILES for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea is Cc1cc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5ncoc5cc4c3=O)cc2)sc1Cl.
What is the InChIKey of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
The InChIKey is RAXNZDZUNAGKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O5S2/c1-12-8-19(33-20(12)23)34(30,31)26-22(29)25-14-2-4-15(5-3-14)27-7-6-13-9-17-18(32-11-24-17)10-16(13)21(27)28/h2-11H,1H3,(H2,25,26,29).
What are the key properties of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea has a molecular weight of 514.97 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)phenyl]urea is sourced from PubChem (CID 67966423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).