methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate

C19H25N5O5S2 — CID 122340909

IUPACmethyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2cc(N3CCOCC3)nc(C)n2)CC1
InChIInChI=1S/C19H25N5O5S2/c1-14-20-16(13-17(21-14)23-8-10-29-11-9-23)22-4-6-24(7-5-22)31(26,27)15-3-12-30-18(15)19(25)28-2/h3,12-13H,4-11H2,1-2H3
InChIKeyMTCXQPPHCMETOJ-UHFFFAOYSA-N
MW467.57 g/mol
LogP0.98
Rot. Bonds5

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

methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 122340909) has the molecular formula C19H25N5O5S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID122340909
Molecular FormulaC19H25N5O5S2
Molecular Weight467.57 g/mol
Exact Mass467.13
IUPAC Namemethyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2cc(N3CCOCC3)nc(C)n2)CC1
InChIInChI=1S/C19H25N5O5S2/c1-14-20-16(13-17(21-14)23-8-10-29-11-9-23)22-4-6-24(7-5-22)31(26,27)15-3-12-30-18(15)19(25)28-2/h3,12-13H,4-11H2,1-2H3
InChIKeyMTCXQPPHCMETOJ-UHFFFAOYSA-N
XLogP0.98
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 3-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122341188
methyl 3-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18209328
methyl 3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122333911
methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122334493
methyl 3-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 3709247
methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122337614
methyl 3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122339369
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 16813267
methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 3796308
N-[4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 46268042
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 122340909) is methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN(c2cc(N3CCOCC3)nc(C)n2)CC1.
What is the InChIKey of methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is MTCXQPPHCMETOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S2/c1-14-20-16(13-17(21-14)23-8-10-29-11-9-23)22-4-6-24(7-5-22)31(26,27)15-3-12-30-18(15)19(25)28-2/h3,12-13H,4-11H2,1-2H3.
What are the key properties of methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 122340909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).