2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid

C16H19NO4S — CID 120547547

IUPAC2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)C1CSc2ccccc21
InChIInChI=1S/C16H19NO4S/c18-15(12-9-22-13-6-2-1-5-11(12)13)17-14(16(19)20)10-4-3-7-21-8-10/h1-2,5-6,10,12,14H,3-4,7-9H2,(H,17,18)(H,19,20)
InChIKeyCLIOKJPEHONARO-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.87
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid

2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid (PubChem CID 120547547) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid
PubChem CID120547547
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)C1CSc2ccccc21
InChIInChI=1S/C16H19NO4S/c18-15(12-9-22-13-6-2-1-5-11(12)13)17-14(16(19)20)10-4-3-7-21-8-10/h1-2,5-6,10,12,14H,3-4,7-9H2,(H,17,18)(H,19,20)
InChIKeyCLIOKJPEHONARO-UHFFFAOYSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 79213216
N-(2-cyclopentyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 111427418
2-(oxan-3-yl)-2-(oxolane-2-carbonylamino)acetic acid
CID 120548683
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548446
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211894
2-(oxan-3-yl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]acetic acid
CID 120547811
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993515
2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid
CID 120548015
2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 120548981
2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid (CID 120547547) is 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)C1CSc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid?
The InChIKey is CLIOKJPEHONARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-15(12-9-22-13-6-2-1-5-11(12)13)17-14(16(19)20)10-4-3-7-21-8-10/h1-2,5-6,10,12,14H,3-4,7-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid?
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid has a molecular weight of 321.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).