methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate

C18H23N5O4S2 — CID 122334493

IUPACmethyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1
InChIInChI=1S/C18H23N5O4S2/c1-27-18(24)17-14(6-13-28-17)29(25,26)23-11-9-22(10-12-23)16-5-4-15(19-20-16)21-7-2-3-8-21/h4-6,13H,2-3,7-12H2,1H3
InChIKeyYDKIESWSYMBDCO-UHFFFAOYSA-N
MW437.55 g/mol
LogP1.44
Rot. Bonds5

About methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 122334493) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID122334493
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Namemethyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1
InChIInChI=1S/C18H23N5O4S2/c1-27-18(24)17-14(6-13-28-17)29(25,26)23-11-9-22(10-12-23)16-5-4-15(19-20-16)21-7-2-3-8-21/h4-6,13H,2-3,7-12H2,1H3
InChIKeyYDKIESWSYMBDCO-UHFFFAOYSA-N
XLogP1.44
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122339369
methyl 3-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 3709247
methyl 3-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122341188
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 16813267
methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122340909
methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122333911
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122337614
methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 3796308
methyl 3-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18209328

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 122334493) is methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1.
What is the InChIKey of methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is YDKIESWSYMBDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c1-27-18(24)17-14(6-13-28-17)29(25,26)23-11-9-22(10-12-23)16-5-4-15(19-20-16)21-7-2-3-8-21/h4-6,13H,2-3,7-12H2,1H3.
What are the key properties of methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 437.55 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 122334493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).