5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid

C15H15NO4S — CID 43620880

IUPAC5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCC(=O)Nc1ccc(SCc2cc(C)c(C(=O)O)o2)cc1
InChIInChI=1S/C15H15NO4S/c1-9-7-12(20-14(9)15(18)19)8-21-13-5-3-11(4-6-13)16-10(2)17/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQWXBKTUQYASGBG-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.54
Rot. Bonds5

About 5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid

5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid (PubChem CID 43620880) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
PubChem CID43620880
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCC(=O)Nc1ccc(SCc2cc(C)c(C(=O)O)o2)cc1
InChIInChI=1S/C15H15NO4S/c1-9-7-12(20-14(9)15(18)19)8-21-13-5-3-11(4-6-13)16-10(2)17/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQWXBKTUQYASGBG-UHFFFAOYSA-N
XLogP3.54
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 43620919
5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 113430030
N-[4-[[5-(hydrazinecarbonyl)furan-2-yl]methylsulfanyl]phenyl]acetamide
CID 63582844
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
N-[4-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]acetamide
CID 18209765
5-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61319261
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61285924
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-methylfuran-2-carbohydrazide
CID 63591336
N-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]acetamide
CID 4795879
5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 79682253

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid (CID 43620880) is 5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid is CC(=O)Nc1ccc(SCc2cc(C)c(C(=O)O)o2)cc1.
What is the InChIKey of 5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is QWXBKTUQYASGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-9-7-12(20-14(9)15(18)19)8-21-13-5-3-11(4-6-13)16-10(2)17/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43620880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).