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

C19H12ClFN4O5S2 — CID 20799362

IUPAC1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C19H12ClFN4O5S2/c20-11-1-3-13-10(7-11)8-16(26)25(18(13)27)15-5-2-12(9-22-15)23-19(28)24-32(29,30)17-6-4-14(21)31-17/h1-7,9H,8H2,(H2,23,24,28)
InChIKeyOXVJIDCAKVBDCA-UHFFFAOYSA-N
MW494.91 g/mol
LogP3.18
Rot. Bonds4

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

1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799362) has the molecular formula C19H12ClFN4O5S2 and a molecular weight of 494.91 g/mol. Its IUPAC name is 1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20799362
Molecular FormulaC19H12ClFN4O5S2
Molecular Weight494.91 g/mol
Exact Mass493.99
IUPAC Name1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C19H12ClFN4O5S2/c20-11-1-3-13-10(7-11)8-16(26)25(18(13)27)15-5-2-12(9-22-15)23-19(28)24-32(29,30)17-6-4-14(21)31-17/h1-7,9H,8H2,(H2,23,24,28)
InChIKeyOXVJIDCAKVBDCA-UHFFFAOYSA-N
XLogP3.18
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799362) is 1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is OXVJIDCAKVBDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O5S2/c20-11-1-3-13-10(7-11)8-16(26)25(18(13)27)15-5-2-12(9-22-15)23-19(28)24-32(29,30)17-6-4-14(21)31-17/h1-7,9H,8H2,(H2,23,24,28).
What are the key properties of 1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 494.91 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).