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

C27H24FNO6S — CID 159613161

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4ccc(F)cc34)n2)ccc1OCCO
InChIInChI=1S/C27H24FNO6S/c1-33-24-9-5-20(29-27(24)19-15-36-26-10-4-17(28)14-18(19)26)22(32)7-6-21(31)16-3-8-23(35-12-11-30)25(13-16)34-2/h3-5,8-10,13-15,30H,6-7,11-12H2,1-2H3
InChIKeyMMYNUHYTPWACDY-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.34
Rot. Bonds11

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

1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 159613161) has the molecular formula C27H24FNO6S and a molecular weight of 509.56 g/mol. Its IUPAC name is 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
PubChem CID159613161
Molecular FormulaC27H24FNO6S
Molecular Weight509.56 g/mol
Exact Mass509.13
IUPAC Name1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4ccc(F)cc34)n2)ccc1OCCO
InChIInChI=1S/C27H24FNO6S/c1-33-24-9-5-20(29-27(24)19-15-36-26-10-4-17(28)14-18(19)26)22(32)7-6-21(31)16-3-8-23(35-12-11-30)25(13-16)34-2/h3-5,8-10,13-15,30H,6-7,11-12H2,1-2H3
InChIKeyMMYNUHYTPWACDY-UHFFFAOYSA-N
XLogP5.34
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The IUPAC name of 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 159613161) is 1-[6-(5-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 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The canonical SMILES for 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4ccc(F)cc34)n2)ccc1OCCO.
What is the InChIKey of 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The InChIKey is MMYNUHYTPWACDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO6S/c1-33-24-9-5-20(29-27(24)19-15-36-26-10-4-17(28)14-18(19)26)22(32)7-6-21(31)16-3-8-23(35-12-11-30)25(13-16)34-2/h3-5,8-10,13-15,30H,6-7,11-12H2,1-2H3.
What are the key properties of 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 509.56 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 159613161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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