methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate

C22H24N2O4S2 — CID 18591639

IUPACmethyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C22H24N2O4S2/c1-15-8-9-16(2)18(14-15)23-10-12-24(13-11-23)30(26,27)21-17-6-4-5-7-19(17)29-20(21)22(25)28-3/h4-9,14H,10-13H2,1-3H3
InChIKeyFXMONIVXKKAXLM-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.82
Rot. Bonds4

About methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate

methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 18591639) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
PubChem CID18591639
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Namemethyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C22H24N2O4S2/c1-15-8-9-16(2)18(14-15)23-10-12-24(13-11-23)30(26,27)21-17-6-4-5-7-19(17)29-20(21)22(25)28-3/h4-9,14H,10-13H2,1-3H3
InChIKeyFXMONIVXKKAXLM-UHFFFAOYSA-N
XLogP3.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate (CID 18591639) is methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1.
What is the InChIKey of methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is FXMONIVXKKAXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-15-8-9-16(2)18(14-15)23-10-12-24(13-11-23)30(26,27)21-17-6-4-5-7-19(17)29-20(21)22(25)28-3/h4-9,14H,10-13H2,1-3H3.
What are the key properties of methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate?
methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18591639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).