2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine

C20H17F6N3O2S2 — CID 10460095

IUPAC2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine
SMILESO=S(=O)(Cc1c(C(F)(F)F)cccc1C(F)(F)F)c1cc2c(N3CCNCC3)nccc2s1
InChIInChI=1S/C20H17F6N3O2S2/c21-19(22,23)14-2-1-3-15(20(24,25)26)13(14)11-33(30,31)17-10-12-16(32-17)4-5-28-18(12)29-8-6-27-7-9-29/h1-5,10,27H,6-9,11H2
InChIKeyMZOYZLSMPFXTMK-UHFFFAOYSA-N
MW509.50 g/mol
LogP4.72
Rot. Bonds4

About 2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine

2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine (PubChem CID 10460095) has the molecular formula C20H17F6N3O2S2 and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine.

Molecular Properties

Compound Name2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine
PubChem CID10460095
Molecular FormulaC20H17F6N3O2S2
Molecular Weight509.50 g/mol
Exact Mass509.07
IUPAC Name2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine
SMILESO=S(=O)(Cc1c(C(F)(F)F)cccc1C(F)(F)F)c1cc2c(N3CCNCC3)nccc2s1
InChIInChI=1S/C20H17F6N3O2S2/c21-19(22,23)14-2-1-3-15(20(24,25)26)13(14)11-33(30,31)17-10-12-16(32-17)4-5-28-18(12)29-8-6-27-7-9-29/h1-5,10,27H,6-9,11H2
InChIKeyMZOYZLSMPFXTMK-UHFFFAOYSA-N
XLogP4.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
The IUPAC name of 2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine (CID 10460095) is 2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine.
What is the SMILES notation for 2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
The canonical SMILES for 2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine is O=S(=O)(Cc1c(C(F)(F)F)cccc1C(F)(F)F)c1cc2c(N3CCNCC3)nccc2s1.
What is the InChIKey of 2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
The InChIKey is MZOYZLSMPFXTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O2S2/c21-19(22,23)14-2-1-3-15(20(24,25)26)13(14)11-33(30,31)17-10-12-16(32-17)4-5-28-18(12)29-8-6-27-7-9-29/h1-5,10,27H,6-9,11H2.
What are the key properties of 2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine?
2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine has a molecular weight of 509.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis(trifluoromethyl)phenyl]methylsulfonyl]-4-piperazin-1-ylthieno[3,2-c]pyridine is sourced from PubChem (CID 10460095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).