methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate

C14H18N4O4S2 — CID 120895246

IUPACmethyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCNCC2c2nccn2C)c1
InChIInChI=1S/C14H18N4O4S2/c1-17-5-4-16-13(17)11-8-15-3-6-18(11)24(20,21)12-7-10(9-23-12)14(19)22-2/h4-5,7,9,11,15H,3,6,8H2,1-2H3
InChIKeyWNTLQOORPJCIHF-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.60
Rot. Bonds4

About methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate

methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate (PubChem CID 120895246) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
PubChem CID120895246
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Namemethyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCNCC2c2nccn2C)c1
InChIInChI=1S/C14H18N4O4S2/c1-17-5-4-16-13(17)11-8-15-3-6-18(11)24(20,21)12-7-10(9-23-12)14(19)22-2/h4-5,7,9,11,15H,3,6,8H2,1-2H3
InChIKeyWNTLQOORPJCIHF-UHFFFAOYSA-N
XLogP0.60
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 120894856
methyl 2-methyl-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 120895152
methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120894961
methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120894717
1-cyclopropylsulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895125
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895103
1-(4-ethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895239
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
1-(3-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894523
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894875
1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894767
1-(2-methoxyethylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine
CID 120894912

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate (CID 120895246) is methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate is COC(=O)c1csc(S(=O)(=O)N2CCNCC2c2nccn2C)c1.
What is the InChIKey of methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The InChIKey is WNTLQOORPJCIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c1-17-5-4-16-13(17)11-8-15-3-6-18(11)24(20,21)12-7-10(9-23-12)14(19)22-2/h4-5,7,9,11,15H,3,6,8H2,1-2H3.
What are the key properties of methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate has a molecular weight of 370.46 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate is sourced from PubChem (CID 120895246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).