(E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid

C17H18FNO4S — CID 120692615

IUPAC(E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1sc2cccc(F)c2c1COC)C(=O)O
InChIInChI=1S/C17H18FNO4S/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/h3-6,8,12H,7,9H2,1-2H3,(H,19,20)(H,21,22)/b4-3+
InChIKeyJKNISDLVMNVTKW-ONEGZZNKSA-N
MW351.40 g/mol
LogP3.34
Rot. Bonds7

About (E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid

(E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid (PubChem CID 120692615) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is (E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid
PubChem CID120692615
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name(E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1sc2cccc(F)c2c1COC)C(=O)O
InChIInChI=1S/C17H18FNO4S/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/h3-6,8,12H,7,9H2,1-2H3,(H,19,20)(H,21,22)/b4-3+
InChIKeyJKNISDLVMNVTKW-ONEGZZNKSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid (CID 120692615) is (E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1sc2cccc(F)c2c1COC)C(=O)O.
What is the InChIKey of (E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid?
The InChIKey is JKNISDLVMNVTKW-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H18FNO4S/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/h3-6,8,12H,7,9H2,1-2H3,(H,19,20)(H,21,22)/b4-3+.
What are the key properties of (E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).