methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

C21H20F3N3O4S2 — CID 2809144

IUPACmethyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc12
InChIInChI=1S/C21H20F3N3O4S2/c1-13-3-5-14(6-4-13)33(29,30)27-9-7-26(8-10-27)17-11-16(21(22,23)24)19-18(25-17)15(12-32-19)20(28)31-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyCPYNCMVBCMMXAC-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.92
Rot. Bonds4

About methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 2809144) has the molecular formula C21H20F3N3O4S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
PubChem CID2809144
Molecular FormulaC21H20F3N3O4S2
Molecular Weight499.54 g/mol
Exact Mass499.08
IUPAC Namemethyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc12
InChIInChI=1S/C21H20F3N3O4S2/c1-13-3-5-14(6-4-13)33(29,30)27-9-7-26(8-10-27)17-11-16(21(22,23)24)19-18(25-17)15(12-32-19)20(28)31-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyCPYNCMVBCMMXAC-UHFFFAOYSA-N
XLogP3.92
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (CID 2809144) is methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc12.
What is the InChIKey of methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is CPYNCMVBCMMXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2/c1-13-3-5-14(6-4-13)33(29,30)27-9-7-26(8-10-27)17-11-16(21(22,23)24)19-18(25-17)15(12-32-19)20(28)31-2/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 499.54 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 2809144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).