[(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C17H17FO4S — CID 7735964

IUPAC[(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@H]2CCCCC2=O)sc2cccc(F)c12
InChIInChI=1S/C17H17FO4S/c1-21-9-10-15-11(18)5-4-8-14(15)23-16(10)17(20)22-13-7-3-2-6-12(13)19/h4-5,8,13H,2-3,6-7,9H2,1H3/t13-/m0/s1
InChIKeyWGPNDZIVEGKZHU-ZDUSSCGKSA-N
MW336.38 g/mol
LogP3.86
Rot. Bonds4

About [(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

[(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 7735964) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID7735964
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name[(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@H]2CCCCC2=O)sc2cccc(F)c12
InChIInChI=1S/C17H17FO4S/c1-21-9-10-15-11(18)5-4-8-14(15)23-16(10)17(20)22-13-7-3-2-6-12(13)19/h4-5,8,13H,2-3,6-7,9H2,1H3/t13-/m0/s1
InChIKeyWGPNDZIVEGKZHU-ZDUSSCGKSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 7735964) is [(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)O[C@H]2CCCCC2=O)sc2cccc(F)c12.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is WGPNDZIVEGKZHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-21-9-10-15-11(18)5-4-8-14(15)23-16(10)17(20)22-13-7-3-2-6-12(13)19/h4-5,8,13H,2-3,6-7,9H2,1H3/t13-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
[(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7735964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).