1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea

C20H12Cl3N3O5S2 — CID 20799264

IUPAC1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C20H12Cl3N3O5S2/c21-11-1-6-14-10(7-11)8-16(27)26(19(14)28)13-4-2-12(3-5-13)24-20(29)25-33(30,31)17-9-15(22)18(23)32-17/h1-7,9H,8H2,(H2,24,25,29)
InChIKeyIYRQPSUSUALDEF-UHFFFAOYSA-N
MW544.83 g/mol
LogP4.95
Rot. Bonds4

About 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea

1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (PubChem CID 20799264) has the molecular formula C20H12Cl3N3O5S2 and a molecular weight of 544.83 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
PubChem CID20799264
Molecular FormulaC20H12Cl3N3O5S2
Molecular Weight544.83 g/mol
Exact Mass542.93
IUPAC Name1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C20H12Cl3N3O5S2/c21-11-1-6-14-10(7-11)8-16(27)26(19(14)28)13-4-2-12(3-5-13)24-20(29)25-33(30,31)17-9-15(22)18(23)32-17/h1-7,9H,8H2,(H2,24,25,29)
InChIKeyIYRQPSUSUALDEF-UHFFFAOYSA-N
XLogP4.95
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.83
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (CID 20799264) is 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
The InChIKey is IYRQPSUSUALDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3N3O5S2/c21-11-1-6-14-10(7-11)8-16(27)26(19(14)28)13-4-2-12(3-5-13)24-20(29)25-33(30,31)17-9-15(22)18(23)32-17/h1-7,9H,8H2,(H2,24,25,29).
What are the key properties of 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?
1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea has a molecular weight of 544.83 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).