3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C21H20N4O4S2 — CID 20926926

IUPAC3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)N1CCc2ccccc21
InChIInChI=1S/C21H20N4O4S2/c26-19-9-7-15(22-23-19)18-8-10-20(30-18)31(28,29)25-12-3-6-17(25)21(27)24-13-11-14-4-1-2-5-16(14)24/h1-2,4-5,7-10,17H,3,6,11-13H2,(H,23,26)
InChIKeyXLBSFNULPNAHQD-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.24
Rot. Bonds4

About 3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20926926) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20926926
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)N1CCc2ccccc21
InChIInChI=1S/C21H20N4O4S2/c26-19-9-7-15(22-23-19)18-8-10-20(30-18)31(28,29)25-12-3-6-17(25)21(27)24-13-11-14-4-1-2-5-16(14)24/h1-2,4-5,7-10,17H,3,6,11-13H2,(H,23,26)
InChIKeyXLBSFNULPNAHQD-UHFFFAOYSA-N
XLogP2.24
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-Dimethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926904
N-(2,6-Dimethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926905
N-(5-Chloro-2-methylphenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926920
N-(2,4-Difluorophenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926922
N-(2-Ethylphenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926924
N-(2-Ethyl-6-methylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926914
N-(2,4-Dimethylphenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926927
2-[N-Methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]-N-(2-methylphenyl)acetamide
CID 20926912
N-(2,6-Dimethylphenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926923
4-Amino-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 16676547
4-Amino-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 16676548
N-(2-Ethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926906

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20926926) is 3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is O=C(C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)N1CCc2ccccc21.
What is the InChIKey of 3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is XLBSFNULPNAHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c26-19-9-7-15(22-23-19)18-8-10-20(30-18)31(28,29)25-12-3-6-17(25)21(27)24-13-11-14-4-1-2-5-16(14)24/h1-2,4-5,7-10,17H,3,6,11-13H2,(H,23,26).
What are the key properties of 3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 456.55 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20926926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).