2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid

C20H23NO5S — CID 120692212

IUPAC2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCC(NC(=O)c1ccccc1SCc1occc1C(=O)O)C1CCOCC1
InChIInChI=1S/C20H23NO5S/c1-13(14-6-9-25-10-7-14)21-19(22)16-4-2-3-5-18(16)27-12-17-15(20(23)24)8-11-26-17/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyZNUNZZYAVYWMNW-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.82
Rot. Bonds7

About 2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid

2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 120692212) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID120692212
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCC(NC(=O)c1ccccc1SCc1occc1C(=O)O)C1CCOCC1
InChIInChI=1S/C20H23NO5S/c1-13(14-6-9-25-10-7-14)21-19(22)16-4-2-3-5-18(16)27-12-17-15(20(23)24)8-11-26-17/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyZNUNZZYAVYWMNW-UHFFFAOYSA-N
XLogP3.82
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119180062
2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179086
2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692043
2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182148
2-[3-[1-(oxolan-3-yl)ethylcarbamoyl]furan-2-yl]acetic acid
CID 114217885
2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182877
2-[[2-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119185074
2-[[2-(spiro[2.5]octan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692334
2-(1-cyclopropylethylcarbamoyl)benzoic acid
CID 43533392
2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183986
2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119181851
2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179308

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 120692212) is 2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid is CC(NC(=O)c1ccccc1SCc1occc1C(=O)O)C1CCOCC1.
What is the InChIKey of 2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is ZNUNZZYAVYWMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13(14-6-9-25-10-7-14)21-19(22)16-4-2-3-5-18(16)27-12-17-15(20(23)24)8-11-26-17/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 120692212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).