[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C21H26FNO4S — CID 7736120

IUPAC[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@H](C)C(=O)N(C)C2CCCCC2)sc2cccc(F)c12
InChIInChI=1S/C21H26FNO4S/c1-13(20(24)23(2)14-8-5-4-6-9-14)27-21(25)19-15(12-26-3)18-16(22)10-7-11-17(18)28-19/h7,10-11,13-14H,4-6,8-9,12H2,1-3H3/t13-/m1/s1
InChIKeySWDLTNCOSQUAEM-CYBMUJFWSA-N
MW407.51 g/mol
LogP4.52
Rot. Bonds6

About [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 7736120) has the molecular formula C21H26FNO4S and a molecular weight of 407.51 g/mol. Its IUPAC name is [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID7736120
Molecular FormulaC21H26FNO4S
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Name[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@H](C)C(=O)N(C)C2CCCCC2)sc2cccc(F)c12
InChIInChI=1S/C21H26FNO4S/c1-13(20(24)23(2)14-8-5-4-6-9-14)27-21(25)19-15(12-26-3)18-16(22)10-7-11-17(18)28-19/h7,10-11,13-14H,4-6,8-9,12H2,1-3H3/t13-/m1/s1
InChIKeySWDLTNCOSQUAEM-CYBMUJFWSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736074
2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 119202587
[(1S)-2-oxocyclohexyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7735964
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736103
N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 31235182
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
N-[2-(cyclohexylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71882239
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119601294
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736006
(3-bromophenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736143

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 7736120) is [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)O[C@H](C)C(=O)N(C)C2CCCCC2)sc2cccc(F)c12.
What is the InChIKey of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is SWDLTNCOSQUAEM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26FNO4S/c1-13(20(24)23(2)14-8-5-4-6-9-14)27-21(25)19-15(12-26-3)18-16(22)10-7-11-17(18)28-19/h7,10-11,13-14H,4-6,8-9,12H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7736120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).