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

C19H13FN4O5S2 — CID 20799338

IUPAC1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3ccccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C19H13FN4O5S2/c20-14-6-8-17(30-14)31(28,29)23-19(27)22-12-5-7-15(21-10-12)24-16(25)9-11-3-1-2-4-13(11)18(24)26/h1-8,10H,9H2,(H2,22,23,27)
InChIKeyHPBDPYVMSVIJJW-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.52
Rot. Bonds4

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

1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799338) has the molecular formula C19H13FN4O5S2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20799338
Molecular FormulaC19H13FN4O5S2
Molecular Weight460.47 g/mol
Exact Mass460.03
IUPAC Name1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3ccccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C19H13FN4O5S2/c20-14-6-8-17(30-14)31(28,29)23-19(27)22-12-5-7-15(21-10-12)24-16(25)9-11-3-1-2-4-13(11)18(24)26/h1-8,10H,9H2,(H2,22,23,27)
InChIKeyHPBDPYVMSVIJJW-UHFFFAOYSA-N
XLogP2.52
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.52
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-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799338) is 1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3ccccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is HPBDPYVMSVIJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O5S2/c20-14-6-8-17(30-14)31(28,29)23-19(27)22-12-5-7-15(21-10-12)24-16(25)9-11-3-1-2-4-13(11)18(24)26/h1-8,10H,9H2,(H2,22,23,27).
What are the key properties of 1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 460.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).