1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione

C37H29FN2O5S — CID 123208206

About 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione

1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione (PubChem CID 123208206) has the molecular formula C37H29FN2O5S and a molecular weight of 632.71 g/mol. Its IUPAC name is 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
• PubChem CID: 123208206
• Molecular Formula: C37H29FN2O5S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.18
• IUPAC Name: 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
• SMILES: CN(Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1)c1ccc(F)c(C(=O)CCC(=O)c2ccc3occc3c2)n1
• InChI: InChI=1S/C37H29FN2O5S/c1-40(22-27-4-2-3-5-28(27)32(43)11-9-30(41)24-7-14-35-26(21-24)17-19-46-35)36-15-8-29(38)37(39-36)33(44)12-10-31(42)23-6-13-34-25(20-23)16-18-45-34/h2-8,13-21H,9-12,22H2,1H3
• InChIKey: NIOHUPVMGRPZDG-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 97.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?

The IUPAC name of 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione (CID 123208206) is 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione.

What is the SMILES notation for 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?

The canonical SMILES for 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione is CN(Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1)c1ccc(F)c(C(=O)CCC(=O)c2ccc3occc3c2)n1.

What is the InChIKey of 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?

The InChIKey is NIOHUPVMGRPZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29FN2O5S/c1-40(22-27-4-2-3-5-28(27)32(43)11-9-30(41)24-7-14-35-26(21-24)17-19-46-35)36-15-8-29(38)37(39-36)33(44)12-10-31(42)23-6-13-34-25(20-23)16-18-45-34/h2-8,13-21H,9-12,22H2,1H3.

What are the key properties of 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?

1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione has a molecular weight of 632.71 g/mol, XLogP of 8.51, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione is sourced from PubChem (CID 123208206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).