2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid

C18H22FNO4S — CID 119252995

IUPAC2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid
SMILESCOCc1c(C(=O)NCC(CC(C)C)C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C18H22FNO4S/c1-10(2)7-11(18(22)23)8-20-17(21)16-12(9-24-3)15-13(19)5-4-6-14(15)25-16/h4-6,10-11H,7-9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyDMXNSOYGYDSTBI-UHFFFAOYSA-N
MW367.44 g/mol
LogP3.66
Rot. Bonds8

About 2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid

2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 119252995) has the molecular formula C18H22FNO4S and a molecular weight of 367.44 g/mol. Its IUPAC name is 2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid
PubChem CID119252995
Molecular FormulaC18H22FNO4S
Molecular Weight367.44 g/mol
Exact Mass367.13
IUPAC Name2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid
SMILESCOCc1c(C(=O)NCC(CC(C)C)C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C18H22FNO4S/c1-10(2)7-11(18(22)23)8-20-17(21)16-12(9-24-3)15-13(19)5-4-6-14(15)25-16/h4-6,10-11H,7-9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyDMXNSOYGYDSTBI-UHFFFAOYSA-N
XLogP3.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 55749597
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 24538284
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 122152026
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55716873
4-fluoro-3-(methoxymethyl)-N'-(4-propan-2-yloxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 24514389
4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 27667659

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid (CID 119252995) is 2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid is COCc1c(C(=O)NCC(CC(C)C)C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is DMXNSOYGYDSTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4S/c1-10(2)7-11(18(22)23)8-20-17(21)16-12(9-24-3)15-13(19)5-4-6-14(15)25-16/h4-6,10-11H,7-9H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid?
2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 367.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119252995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).