methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate

C14H16N4O4S2 — CID 16813267

IUPACmethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H16N4O4S2/c1-22-13(19)12-11(3-10-23-12)24(20,21)18-8-6-17(7-9-18)14-15-4-2-5-16-14/h2-5,10H,6-9H2,1H3
InChIKeyIOELYEARCGIQFU-UHFFFAOYSA-N
MW368.44 g/mol
LogP0.84
Rot. Bonds4

About methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate

methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate (PubChem CID 16813267) has the molecular formula C14H16N4O4S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
PubChem CID16813267
Molecular FormulaC14H16N4O4S2
Molecular Weight368.44 g/mol
Exact Mass368.06
IUPAC Namemethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H16N4O4S2/c1-22-13(19)12-11(3-10-23-12)24(20,21)18-8-6-17(7-9-18)14-15-4-2-5-16-14/h2-5,10H,6-9H2,1H3
InChIKeyIOELYEARCGIQFU-UHFFFAOYSA-N
XLogP0.84
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate (CID 16813267) is methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is IOELYEARCGIQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S2/c1-22-13(19)12-11(3-10-23-12)24(20,21)18-8-6-17(7-9-18)14-15-4-2-5-16-14/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 16813267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).