N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide

C11H15NO4S — CID 171882482

IUPACN-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(C=O)s1
InChIInChI=1S/C11H15NO4S/c1-7(14)12-5-4-9(15)11(16)10-3-2-8(6-13)17-10/h2-3,6,9,11,15-16H,4-5H2,1H3,(H,12,14)
InChIKeyGGVCAPJTHOLSNI-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.48
Rot. Bonds6

About N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide

N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171882482) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide
PubChem CID171882482
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC NameN-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(C=O)s1
InChIInChI=1S/C11H15NO4S/c1-7(14)12-5-4-9(15)11(16)10-3-2-8(6-13)17-10/h2-3,6,9,11,15-16H,4-5H2,1H3,(H,12,14)
InChIKeyGGVCAPJTHOLSNI-UHFFFAOYSA-N
XLogP0.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171882905
N-[4-(5-formylfuran-2-yl)-3,4-dihydroxybutyl]acetamide
CID 171882477
N-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882639
tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
CID 171884233
N-[4-(3-fluoro-2-formyl-6-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883370
N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882953
4-(4-acetamido-1,2-dihydroxybutyl)-N-methylbenzamide
CID 171883542
5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid
CID 171889802
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171883365
N-[4-(6-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882499
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide (CID 171882482) is N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(C=O)s1.
What is the InChIKey of N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is GGVCAPJTHOLSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7(14)12-5-4-9(15)11(16)10-3-2-8(6-13)17-10/h2-3,6,9,11,15-16H,4-5H2,1H3,(H,12,14).
What are the key properties of N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide?
N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 257.31 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).