(2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid

C17H20FNO4S — CID 120614201

IUPAC(2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1sc2cccc(F)c2c1COC)C(=O)O
InChIInChI=1S/C17H20FNO4S/c1-3-4-7-12(17(21)22)19-16(20)15-10(9-23-2)14-11(18)6-5-8-13(14)24-15/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyFRIRODSFESNXTJ-LBPRGKRZSA-N
MW353.42 g/mol
LogP3.56
Rot. Bonds8

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

(2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid (PubChem CID 120614201) has the molecular formula C17H20FNO4S and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid
PubChem CID120614201
Molecular FormulaC17H20FNO4S
Molecular Weight353.42 g/mol
Exact Mass353.11
IUPAC Name(2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1sc2cccc(F)c2c1COC)C(=O)O
InChIInChI=1S/C17H20FNO4S/c1-3-4-7-12(17(21)22)19-16(20)15-10(9-23-2)14-11(18)6-5-8-13(14)24-15/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyFRIRODSFESNXTJ-LBPRGKRZSA-N
XLogP3.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid (CID 120614201) is (2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1sc2cccc(F)c2c1COC)C(=O)O.
What is the InChIKey of (2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid?
The InChIKey is FRIRODSFESNXTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20FNO4S/c1-3-4-7-12(17(21)22)19-16(20)15-10(9-23-2)14-11(18)6-5-8-13(14)24-15/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid?
(2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120614201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).