4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid

C20H21NO4S — CID 119247068

IUPAC4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)C2Cc3ccccc3S2)cc1
InChIInChI=1S/C20H21NO4S/c22-19(23)6-3-11-25-16-9-7-14(8-10-16)13-21-20(24)18-12-15-4-1-2-5-17(15)26-18/h1-2,4-5,7-10,18H,3,6,11-13H2,(H,21,24)(H,22,23)
InChIKeyPWJVPTLXKPKAEO-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.26
Rot. Bonds8

About 4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid

4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid (PubChem CID 119247068) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
PubChem CID119247068
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)C2Cc3ccccc3S2)cc1
InChIInChI=1S/C20H21NO4S/c22-19(23)6-3-11-25-16-9-7-14(8-10-16)13-21-20(24)18-12-15-4-1-2-5-17(15)26-18/h1-2,4-5,7-10,18H,3,6,11-13H2,(H,21,24)(H,22,23)
InChIKeyPWJVPTLXKPKAEO-UHFFFAOYSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538
N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 60735809
(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 99953268
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 86868026
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55499136
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123
4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
CID 119247435
N-[(2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 60565621
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid
CID 119247135

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid (CID 119247068) is 4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(CNC(=O)C2Cc3ccccc3S2)cc1.
What is the InChIKey of 4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid?
The InChIKey is PWJVPTLXKPKAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c22-19(23)6-3-11-25-16-9-7-14(8-10-16)13-21-20(24)18-12-15-4-1-2-5-17(15)26-18/h1-2,4-5,7-10,18H,3,6,11-13H2,(H,21,24)(H,22,23).
What are the key properties of 4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid?
4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid has a molecular weight of 371.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).