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

C29H28FNO6S — CID 161325265

IUPAC1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCCc1cc(C(=O)CCC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1OC
InChIInChI=1S/C29H28FNO6S/c1-4-17-14-22(31-27(28(17)36-3)20-16-38-29-19(20)6-5-7-21(29)30)24(34)10-9-23(33)18-8-11-25(37-13-12-32)26(15-18)35-2/h5-8,11,14-16,32H,4,9-10,12-13H2,1-3H3
InChIKeyVKRKQFVIJLNWCS-UHFFFAOYSA-N
MW537.61 g/mol
LogP5.90
Rot. Bonds12

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

1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 161325265) has the molecular formula C29H28FNO6S and a molecular weight of 537.61 g/mol. Its IUPAC name is 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
PubChem CID161325265
Molecular FormulaC29H28FNO6S
Molecular Weight537.61 g/mol
Exact Mass537.16
IUPAC Name1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCCc1cc(C(=O)CCC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1OC
InChIInChI=1S/C29H28FNO6S/c1-4-17-14-22(31-27(28(17)36-3)20-16-38-29-19(20)6-5-7-21(29)30)24(34)10-9-23(33)18-8-11-25(37-13-12-32)26(15-18)35-2/h5-8,11,14-16,32H,4,9-10,12-13H2,1-3H3
InChIKeyVKRKQFVIJLNWCS-UHFFFAOYSA-N
XLogP5.90
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-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 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 161325265) is 1-[4-ethyl-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 1-[4-ethyl-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 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is CCc1cc(C(=O)CCC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1OC.
What is the InChIKey of 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The InChIKey is VKRKQFVIJLNWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO6S/c1-4-17-14-22(31-27(28(17)36-3)20-16-38-29-19(20)6-5-7-21(29)30)24(34)10-9-23(33)18-8-11-25(37-13-12-32)26(15-18)35-2/h5-8,11,14-16,32H,4,9-10,12-13H2,1-3H3.
What are the key properties of 1-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
1-[4-ethyl-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 537.61 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-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 161325265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).