1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

C23H17ClN4O6S2 — CID 20799749

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCO4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H17ClN4O6S2/c24-18-7-8-20(35-18)36(32,33)27-23(31)26-15-2-4-16(5-3-15)28-19(29)12-14-11-13(21-25-9-10-34-21)1-6-17(14)22(28)30/h1-8,11H,9-10,12H2,(H2,26,27,31)
InChIKeyOEACJTAYURTJJK-UHFFFAOYSA-N
MW545.00 g/mol
LogP3.42
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 20799749) has the molecular formula C23H17ClN4O6S2 and a molecular weight of 545.00 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
PubChem CID20799749
Molecular FormulaC23H17ClN4O6S2
Molecular Weight545.00 g/mol
Exact Mass544.03
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCO4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H17ClN4O6S2/c24-18-7-8-20(35-18)36(32,33)27-23(31)26-15-2-4-16(5-3-15)28-19(29)12-14-11-13(21-25-9-10-34-21)1-6-17(14)22(28)30/h1-8,11H,9-10,12H2,(H2,26,27,31)
InChIKeyOEACJTAYURTJJK-UHFFFAOYSA-N
XLogP3.42
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.00
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (CID 20799749) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is O=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCO4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The InChIKey is OEACJTAYURTJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O6S2/c24-18-7-8-20(35-18)36(32,33)27-23(31)26-15-2-4-16(5-3-15)28-19(29)12-14-11-13(21-25-9-10-34-21)1-6-17(14)22(28)30/h1-8,11H,9-10,12H2,(H2,26,27,31).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 545.00 g/mol, XLogP of 3.42, 5 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-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 20799749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).