2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid

C16H17NO4S — CID 120548414

IUPAC2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccc2sccc2c1
InChIInChI=1S/C16H17NO4S/c18-15(11-3-4-13-10(8-11)5-7-22-13)17-14(16(19)20)12-2-1-6-21-9-12/h3-5,7-8,12,14H,1-2,6,9H2,(H,17,18)(H,19,20)
InChIKeyRNBRDNLHFDQPRW-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.51
Rot. Bonds4

About 2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid

2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid (PubChem CID 120548414) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
PubChem CID120548414
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccc2sccc2c1
InChIInChI=1S/C16H17NO4S/c18-15(11-3-4-13-10(8-11)5-7-22-13)17-14(16(19)20)12-2-1-6-21-9-12/h3-5,7-8,12,14H,1-2,6,9H2,(H,17,18)(H,19,20)
InChIKeyRNBRDNLHFDQPRW-UHFFFAOYSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548745
(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
CID 129467688
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
(2S)-2-[(2-cyclobutyloxypyridine-4-carbonyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467997
2-[[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547529
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid (CID 120548414) is 2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1ccc2sccc2c1.
What is the InChIKey of 2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid?
The InChIKey is RNBRDNLHFDQPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-15(11-3-4-13-10(8-11)5-7-22-13)17-14(16(19)20)12-2-1-6-21-9-12/h3-5,7-8,12,14H,1-2,6,9H2,(H,17,18)(H,19,20).
What are the key properties of 2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid?
2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid has a molecular weight of 319.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).