1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

C21H16FN5O5S2 — CID 20800168

IUPAC1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C21H16FN5O5S2/c22-16-2-4-19(33-16)34(31,32)26-21(30)25-13-1-3-17(24-10-13)27-18(28)9-12-8-15-11(5-6-23-15)7-14(12)20(27)29/h1-4,7-8,10,23H,5-6,9H2,(H2,25,26,30)
InChIKeyKHIKTHFHIFSUAJ-UHFFFAOYSA-N
MW501.52 g/mol
LogP2.49
Rot. Bonds4

About 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20800168) has the molecular formula C21H16FN5O5S2 and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20800168
Molecular FormulaC21H16FN5O5S2
Molecular Weight501.52 g/mol
Exact Mass501.06
IUPAC Name1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C21H16FN5O5S2/c22-16-2-4-19(33-16)34(31,32)26-21(30)25-13-1-3-17(24-10-13)27-18(28)9-12-8-15-11(5-6-23-15)7-14(12)20(27)29/h1-4,7-8,10,23H,5-6,9H2,(H2,25,26,30)
InChIKeyKHIKTHFHIFSUAJ-UHFFFAOYSA-N
XLogP2.49
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20800168) is 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)nc1)NS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is KHIKTHFHIFSUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O5S2/c22-16-2-4-19(33-16)34(31,32)26-21(30)25-13-1-3-17(24-10-13)27-18(28)9-12-8-15-11(5-6-23-15)7-14(12)20(27)29/h1-4,7-8,10,23H,5-6,9H2,(H2,25,26,30).
What are the key properties of 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 501.52 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20800168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).