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

C28H26FNO6S — CID 159692979

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

(2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione (PubChem CID 159692979) has the molecular formula C28H26FNO6S and a molecular weight of 523.58 g/mol. Its IUPAC name is (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
• PubChem CID: 159692979
• Molecular Formula: C28H26FNO6S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.15
• IUPAC Name: (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
• SMILES: COc1cc(C(=O)C[C@@H](C)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
• InChI: InChI=1S/C28H26FNO6S/c1-16(13-22(32)17-7-9-23(36-12-11-31)25(14-17)35-3)27(33)21-8-10-24(34-2)26(30-21)19-15-37-28-18(19)5-4-6-20(28)29/h4-10,14-16,31H,11-13H2,1-3H3/t16-/m1/s1
• InChIKey: KBMMJKVFECOSGG-MRXNPFEDSA-N
• XLogP: 5.58
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione (CID 159692979) is (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione.

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

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

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

The InChIKey is KBMMJKVFECOSGG-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H26FNO6S/c1-16(13-22(32)17-7-9-23(36-12-11-31)25(14-17)35-3)27(33)21-8-10-24(34-2)26(30-21)19-15-37-28-18(19)5-4-6-20(28)29/h4-10,14-16,31H,11-13H2,1-3H3/t16-/m1/s1.

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

(2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione has a molecular weight of 523.58 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione is sourced from PubChem (CID 159692979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).