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

C24H28N2O2S — CID 21471825

IUPAC2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
SMILESCc1cccc2c(C3CCN(CCc4cc5c(s4)CCCC(=O)N5)CC3)coc12
InChIInChI=1S/C24H28N2O2S/c1-16-4-2-5-19-20(15-28-24(16)19)17-8-11-26(12-9-17)13-10-18-14-21-22(29-18)6-3-7-23(27)25-21/h2,4-5,14-15,17H,3,6-13H2,1H3,(H,25,27)
InChIKeyQXAUUSGDZWATQM-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.50
Rot. Bonds4

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

2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one (PubChem CID 21471825) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
PubChem CID21471825
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
SMILESCc1cccc2c(C3CCN(CCc4cc5c(s4)CCCC(=O)N5)CC3)coc12
InChIInChI=1S/C24H28N2O2S/c1-16-4-2-5-19-20(15-28-24(16)19)17-8-11-26(12-9-17)13-10-18-14-21-22(29-18)6-3-7-23(27)25-21/h2,4-5,14-15,17H,3,6-13H2,1H3,(H,25,27)
InChIKeyQXAUUSGDZWATQM-UHFFFAOYSA-N
XLogP5.50
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
The IUPAC name of 2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one (CID 21471825) is 2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one.
What is the SMILES notation for 2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
The canonical SMILES for 2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one is Cc1cccc2c(C3CCN(CCc4cc5c(s4)CCCC(=O)N5)CC3)coc12.
What is the InChIKey of 2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
The InChIKey is QXAUUSGDZWATQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-16-4-2-5-19-20(15-28-24(16)19)17-8-11-26(12-9-17)13-10-18-14-21-22(29-18)6-3-7-23(27)25-21/h2,4-5,14-15,17H,3,6-13H2,1H3,(H,25,27).
What are the key properties of 2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one?
2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one has a molecular weight of 408.57 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one is sourced from PubChem (CID 21471825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).