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

C20H13Cl2N3O5S2 — CID 20799070

IUPAC1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3ccccc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H13Cl2N3O5S2/c21-14-10-12(23-20(28)24-32(29,30)18-8-7-16(22)31-18)5-6-15(14)25-17(26)9-11-3-1-2-4-13(11)19(25)27/h1-8,10H,9H2,(H2,23,24,28)
InChIKeyFOLVTXXNWUJLHE-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.29
Rot. Bonds4

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

1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20799070) has the molecular formula C20H13Cl2N3O5S2 and a molecular weight of 510.38 g/mol. Its IUPAC name is 1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID20799070
Molecular FormulaC20H13Cl2N3O5S2
Molecular Weight510.38 g/mol
Exact Mass508.97
IUPAC Name1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3ccccc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H13Cl2N3O5S2/c21-14-10-12(23-20(28)24-32(29,30)18-8-7-16(22)31-18)5-6-15(14)25-17(26)9-11-3-1-2-4-13(11)19(25)27/h1-8,10H,9H2,(H2,23,24,28)
InChIKeyFOLVTXXNWUJLHE-UHFFFAOYSA-N
XLogP4.29
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.29
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-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20799070) is 1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3ccccc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is FOLVTXXNWUJLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O5S2/c21-14-10-12(23-20(28)24-32(29,30)18-8-7-16(22)31-18)5-6-15(14)25-17(26)9-11-3-1-2-4-13(11)19(25)27/h1-8,10H,9H2,(H2,23,24,28).
What are the key properties of 1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 510.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).