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

C20H17ClF3N3O4S2 — CID 2809145

IUPACmethyl 5-[4-(4-chlorophenyl)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(Cl)cc4)CC3)nc12
InChIInChI=1S/C20H17ClF3N3O4S2/c1-31-19(28)14-11-32-18-15(20(22,23)24)10-16(25-17(14)18)26-6-8-27(9-7-26)33(29,30)13-4-2-12(21)3-5-13/h2-5,10-11H,6-9H2,1H3
InChIKeyCUDHJLLHXJEBPZ-UHFFFAOYSA-N
MW519.95 g/mol
LogP4.27
Rot. Bonds4

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

methyl 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 2809145) has the molecular formula C20H17ClF3N3O4S2 and a molecular weight of 519.95 g/mol. Its IUPAC name is methyl 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
PubChem CID2809145
Molecular FormulaC20H17ClF3N3O4S2
Molecular Weight519.95 g/mol
Exact Mass519.03
IUPAC Namemethyl 5-[4-(4-chlorophenyl)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(Cl)cc4)CC3)nc12
InChIInChI=1S/C20H17ClF3N3O4S2/c1-31-19(28)14-11-32-18-15(20(22,23)24)10-16(25-17(14)18)26-6-8-27(9-7-26)33(29,30)13-4-2-12(21)3-5-13/h2-5,10-11H,6-9H2,1H3
InChIKeyCUDHJLLHXJEBPZ-UHFFFAOYSA-N
XLogP4.27
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.95
LogP ≤ 54.27
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-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (CID 2809145) is methyl 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-(4-chlorophenyl)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(Cl)cc4)CC3)nc12.
What is the InChIKey of methyl 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is CUDHJLLHXJEBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4S2/c1-31-19(28)14-11-32-18-15(20(22,23)24)10-16(25-17(14)18)26-6-8-27(9-7-26)33(29,30)13-4-2-12(21)3-5-13/h2-5,10-11H,6-9H2,1H3.
What are the key properties of methyl 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
methyl 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 519.95 g/mol, XLogP of 4.27, 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-chlorophenyl)sulfonylpiperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 2809145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).