4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid

C15H17NO5S — CID 171883852

IUPAC4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(=O)NCCC(O)C(O)c1cccc2sc(C(=O)O)cc12
InChIInChI=1S/C15H17NO5S/c1-8(17)16-6-5-11(18)14(19)9-3-2-4-12-10(9)7-13(22-12)15(20)21/h2-4,7,11,14,18-19H,5-6H2,1H3,(H,16,17)(H,20,21)
InChIKeyYTDDHSVANDXAMM-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.52
Rot. Bonds6

About 4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid

4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 171883852) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid
PubChem CID171883852
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(=O)NCCC(O)C(O)c1cccc2sc(C(=O)O)cc12
InChIInChI=1S/C15H17NO5S/c1-8(17)16-6-5-11(18)14(19)9-3-2-4-12-10(9)7-13(22-12)15(20)21/h2-4,7,11,14,18-19H,5-6H2,1H3,(H,16,17)(H,20,21)
InChIKeyYTDDHSVANDXAMM-UHFFFAOYSA-N
XLogP1.52
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl)acetamide
CID 171883274
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
CID 171883727
4-(4-acetamido-1,2-dihydroxybutyl)thiophene-3-carboxylic acid
CID 171882637
N-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882639
N-[4-(2-amino-5-propan-2-ylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883466
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171882905
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
4-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84665318
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
N-[4-(2-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882497

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid (CID 171883852) is 4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid is CC(=O)NCCC(O)C(O)c1cccc2sc(C(=O)O)cc12.
What is the InChIKey of 4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is YTDDHSVANDXAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-8(17)16-6-5-11(18)14(19)9-3-2-4-12-10(9)7-13(22-12)15(20)21/h2-4,7,11,14,18-19H,5-6H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid?
4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamido-1,2-dihydroxybutyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 171883852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).