N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide

C21H22N4O4S2 — CID 20926924

IUPACN-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
SMILESCCc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1
InChIInChI=1S/C21H22N4O4S2/c1-2-14-6-3-4-7-15(14)22-21(27)17-8-5-13-25(17)31(28,29)20-12-10-18(30-20)16-9-11-19(26)24-23-16/h3-4,6-7,9-12,17H,2,5,8,13H2,1H3,(H,22,27)(H,24,26)
InChIKeyYYGZLVYVYKOYHW-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.85
Rot. Bonds6

About N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide

N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 20926924) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
PubChem CID20926924
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
SMILESCCc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1
InChIInChI=1S/C21H22N4O4S2/c1-2-14-6-3-4-7-15(14)22-21(27)17-8-5-13-25(17)31(28,29)20-12-10-18(30-20)16-9-11-19(26)24-23-16/h3-4,6-7,9-12,17H,2,5,8,13H2,1H3,(H,22,27)(H,24,26)
InChIKeyYYGZLVYVYKOYHW-UHFFFAOYSA-N
XLogP2.85
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide (CID 20926924) is N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide is CCc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1.
What is the InChIKey of N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YYGZLVYVYKOYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-2-14-6-3-4-7-15(14)22-21(27)17-8-5-13-25(17)31(28,29)20-12-10-18(30-20)16-9-11-19(26)24-23-16/h3-4,6-7,9-12,17H,2,5,8,13H2,1H3,(H,22,27)(H,24,26).
What are the key properties of N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide?
N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 20926924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).