1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea

C23H23F3N4O5S2 — CID 25030047

IUPAC1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N4O5S2/c1-2-27-22(32)29-20-18(17-7-4-10-28-19(17)36-20)21(31)30-11-8-15(9-12-30)37(33,34)16-6-3-5-14(13-16)35-23(24,25)26/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H2,27,29,32)
InChIKeyXGXZTUUSJMODSR-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.41
Rot. Bonds6

About 1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea

1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea (PubChem CID 25030047) has the molecular formula C23H23F3N4O5S2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
PubChem CID25030047
Molecular FormulaC23H23F3N4O5S2
Molecular Weight556.59 g/mol
Exact Mass556.11
IUPAC Name1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N4O5S2/c1-2-27-22(32)29-20-18(17-7-4-10-28-19(17)36-20)21(31)30-11-8-15(9-12-30)37(33,34)16-6-3-5-14(13-16)35-23(24,25)26/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H2,27,29,32)
InChIKeyXGXZTUUSJMODSR-UHFFFAOYSA-N
XLogP4.41
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea (CID 25030047) is 1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea is CCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The InChIKey is XGXZTUUSJMODSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5S2/c1-2-27-22(32)29-20-18(17-7-4-10-28-19(17)36-20)21(31)30-11-8-15(9-12-30)37(33,34)16-6-3-5-14(13-16)35-23(24,25)26/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H2,27,29,32).
What are the key properties of 1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea has a molecular weight of 556.59 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea is sourced from PubChem (CID 25030047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).