4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid

C13H12N2O5S — CID 57143960

IUPAC4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid
SMILESO=C(O)c1cc(N(S)C(=O)Nc2cccc(CO)c2)co1
InChIInChI=1S/C13H12N2O5S/c16-6-8-2-1-3-9(4-8)14-13(19)15(21)10-5-11(12(17)18)20-7-10/h1-5,7,16,21H,6H2,(H,14,19)(H,17,18)
InChIKeySPGAWXFWBDXWEU-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.35
Rot. Bonds4

About 4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid

4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid (PubChem CID 57143960) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid
PubChem CID57143960
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid
SMILESO=C(O)c1cc(N(S)C(=O)Nc2cccc(CO)c2)co1
InChIInChI=1S/C13H12N2O5S/c16-6-8-2-1-3-9(4-8)14-13(19)15(21)10-5-11(12(17)18)20-7-10/h1-5,7,16,21H,6H2,(H,14,19)(H,17,18)
InChIKeySPGAWXFWBDXWEU-UHFFFAOYSA-N
XLogP2.35
TPSA103.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57252414
5-bromo-N-[3-(hydroxymethyl)phenyl]furan-3-carboxamide
CID 110910883
[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid
CID 54125815
N-[3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 60630049
5-[[3-(hydroxymethyl)phenyl]carbamoyl]oxolane-2-carboxylic acid
CID 102687982
3-(3-methylphenyl)-1-phenyl-1-sulfanylurea
CID 57164193
3-(dimethylamino)-N-[3-(hydroxymethyl)phenyl]benzamide
CID 60629966
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
N-[3-(hydroxymethyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 54898037
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657
3,5-dichloro-N-[3-(hydroxymethyl)phenyl]benzamide
CID 60629922
2-benzyl-N-[3-(hydroxymethyl)phenyl]benzamide
CID 110877152

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid?
The IUPAC name of 4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid (CID 57143960) is 4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid?
The canonical SMILES for 4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid is O=C(O)c1cc(N(S)C(=O)Nc2cccc(CO)c2)co1.
What is the InChIKey of 4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid?
The InChIKey is SPGAWXFWBDXWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c16-6-8-2-1-3-9(4-8)14-13(19)15(21)10-5-11(12(17)18)20-7-10/h1-5,7,16,21H,6H2,(H,14,19)(H,17,18).
What are the key properties of 4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid?
4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]furan-2-carboxylic acid is sourced from PubChem (CID 57143960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).