1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine

C22H29FN2OS2 — CID 139714471

IUPAC1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine
SMILESCCOC1CC(CCCN2CCN(c3ccc(F)cc3)CC2)Sc2sccc21
InChIInChI=1S/C22H29FN2OS2/c1-2-26-21-16-19(28-22-20(21)9-15-27-22)4-3-10-24-11-13-25(14-12-24)18-7-5-17(23)6-8-18/h5-9,15,19,21H,2-4,10-14,16H2,1H3
InChIKeyQMQLMNWDUXYZEA-UHFFFAOYSA-N
MW420.62 g/mol
LogP5.43
Rot. Bonds7

About 1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine

1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine (PubChem CID 139714471) has the molecular formula C22H29FN2OS2 and a molecular weight of 420.62 g/mol. Its IUPAC name is 1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine
PubChem CID139714471
Molecular FormulaC22H29FN2OS2
Molecular Weight420.62 g/mol
Exact Mass420.17
IUPAC Name1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine
SMILESCCOC1CC(CCCN2CCN(c3ccc(F)cc3)CC2)Sc2sccc21
InChIInChI=1S/C22H29FN2OS2/c1-2-26-21-16-19(28-22-20(21)9-15-27-22)4-3-10-24-11-13-25(14-12-24)18-7-5-17(23)6-8-18/h5-9,15,19,21H,2-4,10-14,16H2,1H3
InChIKeyQMQLMNWDUXYZEA-UHFFFAOYSA-N
XLogP5.43
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine (CID 139714471) is 1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine is CCOC1CC(CCCN2CCN(c3ccc(F)cc3)CC2)Sc2sccc21.
What is the InChIKey of 1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is QMQLMNWDUXYZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2OS2/c1-2-26-21-16-19(28-22-20(21)9-15-27-22)4-3-10-24-11-13-25(14-12-24)18-7-5-17(23)6-8-18/h5-9,15,19,21H,2-4,10-14,16H2,1H3.
What are the key properties of 1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine?
1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 420.62 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethoxy-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)propyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 139714471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).