2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid

C25H21FN2O6S — CID 90061803

IUPAC2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)NCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O
InChIInChI=1S/C25H21FN2O6S/c1-33-22-10-14(8-9-21(22)34-12-23(30)31)25(32)27-11-20(29)19-7-3-6-18(28-19)16-13-35-24-15(16)4-2-5-17(24)26/h2-10,13,20,29H,11-12H2,1H3,(H,27,32)(H,30,31)
InChIKeyRBELRPBYTZQFMK-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.04
Rot. Bonds9

About 2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid

2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid (PubChem CID 90061803) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid
PubChem CID90061803
Molecular FormulaC25H21FN2O6S
Molecular Weight496.52 g/mol
Exact Mass496.11
IUPAC Name2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)NCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O
InChIInChI=1S/C25H21FN2O6S/c1-33-22-10-14(8-9-21(22)34-12-23(30)31)25(32)27-11-20(29)19-7-3-6-18(28-19)16-13-35-24-15(16)4-2-5-17(24)26/h2-10,13,20,29H,11-12H2,1H3,(H,27,32)(H,30,31)
InChIKeyRBELRPBYTZQFMK-UHFFFAOYSA-N
XLogP4.04
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid (CID 90061803) is 2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid is COc1cc(C(=O)NCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is RBELRPBYTZQFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c1-33-22-10-14(8-9-21(22)34-12-23(30)31)25(32)27-11-20(29)19-7-3-6-18(28-19)16-13-35-24-15(16)4-2-5-17(24)26/h2-10,13,20,29H,11-12H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid?
2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 496.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 90061803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).