N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C28H27FN2O7S — CID 90061936

IUPACN-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C28H27FN2O7S/c1-36-23-9-7-20(30-25(23)18-15-39-27-17(18)4-3-5-19(27)29)26(34)21(10-11-32)31-28(35)16-6-8-22(38-13-12-33)24(14-16)37-2/h3-9,14-15,21,32-33H,10-13H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKeyCCWALUZCFZTLIF-NRFANRHFSA-N
MW554.60 g/mol
LogP3.85
Rot. Bonds12

About N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061936) has the molecular formula C28H27FN2O7S and a molecular weight of 554.60 g/mol. Its IUPAC name is N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061936
Molecular FormulaC28H27FN2O7S
Molecular Weight554.60 g/mol
Exact Mass554.15
IUPAC NameN-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C28H27FN2O7S/c1-36-23-9-7-20(30-25(23)18-15-39-27-17(18)4-3-5-19(27)29)26(34)21(10-11-32)31-28(35)16-6-8-22(38-13-12-33)24(14-16)37-2/h3-9,14-15,21,32-33H,10-13H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKeyCCWALUZCFZTLIF-NRFANRHFSA-N
XLogP3.85
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061936) is N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)N[C@@H](CCO)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is CCWALUZCFZTLIF-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27FN2O7S/c1-36-23-9-7-20(30-25(23)18-15-39-27-17(18)4-3-5-19(27)29)26(34)21(10-11-32)31-28(35)16-6-8-22(38-13-12-33)24(14-16)37-2/h3-9,14-15,21,32-33H,10-13H2,1-2H3,(H,31,35)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 554.60 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).