2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C19H21NO4S — CID 28859120

IUPAC2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(CCCOc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C19H21NO4S/c21-16(11-6-12-24-13-7-2-1-3-8-13)20-18-17(19(22)23)14-9-4-5-10-15(14)25-18/h1-3,7-8H,4-6,9-12H2,(H,20,21)(H,22,23)
InChIKeyOQNNHPVXEDOMEW-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.12
Rot. Bonds7

About 2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 28859120) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID28859120
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(CCCOc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C19H21NO4S/c21-16(11-6-12-24-13-7-2-1-3-8-13)20-18-17(19(22)23)14-9-4-5-10-15(14)25-18/h1-3,7-8H,4-6,9-12H2,(H,20,21)(H,22,23)
InChIKeyOQNNHPVXEDOMEW-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.12
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

methyl 2-(4-phenoxybutanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19188402
6-ethyl-2-(3-phenoxypropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861053
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl(2-phenoxyethyl)amino]propanamide
CID 8797523
2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859173
N-methyl-2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475042
2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860277
2-amino-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 131853705
2-[[2-[methyl(2-phenoxyethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8798018
ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4923747
2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859104

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 28859120) is 2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(CCCOc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is OQNNHPVXEDOMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-16(11-6-12-24-13-7-2-1-3-8-13)20-18-17(19(22)23)14-9-4-5-10-15(14)25-18/h1-3,7-8H,4-6,9-12H2,(H,20,21)(H,22,23).
What are the key properties of 2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 28859120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).