(2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

C31H33FN2O6S — CID 159955133

About (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

(2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 159955133) has the molecular formula C31H33FN2O6S and a molecular weight of 580.68 g/mol. Its IUPAC name is (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• PubChem CID: 159955133
• Molecular Formula: C31H33FN2O6S
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.20
• IUPAC Name: (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
• InChI: InChI=1S/C31H33FN2O6S/c1-38-27-12-10-24(34-29(27)22-18-41-31-21(22)7-5-8-23(31)32)30(37)20(6-3-4-13-33)16-25(36)19-9-11-26(40-15-14-35)28(17-19)39-2/h5,7-12,17-18,20,35H,3-4,6,13-16,33H2,1-2H3/t20-/m0/s1
• InChIKey: ITQXNKAXIUJILE-FQEVSTJZSA-N
• XLogP: 5.69
• TPSA: 120.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

The IUPAC name of (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 159955133) is (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

The canonical SMILES for (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.

What is the InChIKey of (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

The InChIKey is ITQXNKAXIUJILE-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33FN2O6S/c1-38-27-12-10-24(34-29(27)22-18-41-31-21(22)7-5-8-23(31)32)30(37)20(6-3-4-13-33)16-25(36)19-9-11-26(40-15-14-35)28(17-19)39-2/h5,7-12,17-18,20,35H,3-4,6,13-16,33H2,1-2H3/t20-/m0/s1.

What are the key properties of (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

(2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 580.68 g/mol, XLogP of 5.69, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-aminobutyl)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 159955133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).