2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one

C22H24FN3O2S — CID 21471953

IUPAC2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
SMILESO=C1CCCc2sc(CCN3CCN(c4coc5cccc(F)c45)CC3)cc2N1
InChIInChI=1S/C22H24FN3O2S/c23-16-3-1-4-19-22(16)18(14-28-19)26-11-9-25(10-12-26)8-7-15-13-17-20(29-15)5-2-6-21(27)24-17/h1,3-4,13-14H,2,5-12H2,(H,24,27)
InChIKeyHYTNHJLMQBQYSC-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.27
Rot. Bonds4

About 2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one

2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one (PubChem CID 21471953) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
PubChem CID21471953
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
SMILESO=C1CCCc2sc(CCN3CCN(c4coc5cccc(F)c45)CC3)cc2N1
InChIInChI=1S/C22H24FN3O2S/c23-16-3-1-4-19-22(16)18(14-28-19)26-11-9-25(10-12-26)8-7-15-13-17-20(29-15)5-2-6-21(27)24-17/h1,3-4,13-14H,2,5-12H2,(H,24,27)
InChIKeyHYTNHJLMQBQYSC-UHFFFAOYSA-N
XLogP4.27
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
The IUPAC name of 2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one (CID 21471953) is 2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one.
What is the SMILES notation for 2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
The canonical SMILES for 2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one is O=C1CCCc2sc(CCN3CCN(c4coc5cccc(F)c45)CC3)cc2N1.
What is the InChIKey of 2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
The InChIKey is HYTNHJLMQBQYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c23-16-3-1-4-19-22(16)18(14-28-19)26-11-9-25(10-12-26)8-7-15-13-17-20(29-15)5-2-6-21(27)24-17/h1,3-4,13-14H,2,5-12H2,(H,24,27).
What are the key properties of 2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one has a molecular weight of 413.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one is sourced from PubChem (CID 21471953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).