5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid

C11H13NO4S — CID 115923764

IUPAC5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NC2CCSCC2)o1
InChIInChI=1S/C11H13NO4S/c13-10(12-7-3-5-17-6-4-7)8-1-2-9(16-8)11(14)15/h1-2,7H,3-6H2,(H,12,13)(H,14,15)
InChIKeyFLNHRSYJDISKOF-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.60
Rot. Bonds3

About 5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid

5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid (PubChem CID 115923764) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid
PubChem CID115923764
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NC2CCSCC2)o1
InChIInChI=1S/C11H13NO4S/c13-10(12-7-3-5-17-6-4-7)8-1-2-9(16-8)11(14)15/h1-2,7H,3-6H2,(H,12,13)(H,14,15)
InChIKeyFLNHRSYJDISKOF-UHFFFAOYSA-N
XLogP1.60
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(thiolan-3-ylmethylcarbamoyl)furan-2-carboxylic acid
CID 107297808
5-[(thiolan-3-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 103064031
5-bromo-N-[4-[[4-[(5-bromofuran-2-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]furan-2-carboxamide
CID 1083377
N-(thiolan-3-yl)furan-2-carboxamide
CID 103708637
4-(bromomethyl)-N-(thiolan-3-yl)benzamide
CID 103062722
5-bromo-N-cyclododecylfuran-2-carboxamide
CID 2072742
furan-2,5-dicarboxylic acid;indigane
CID 174700126
5-bromo-N-(1-cyclopropylpiperidin-4-yl)furan-2-carboxamide
CID 60730594
5-[[4-(cyclohexylcarbamoyl)phenoxy]methyl]furan-2-carboxylic acid
CID 22683768
2,3-difluoro-N-(thian-4-yl)benzamide
CID 115605205
3-hydroxy-N-(thian-4-yl)pyridine-2-carboxamide
CID 115603686
N-(4-aminocyclohexyl)-5-bromofuran-2-carboxamide;hydrochloride
CID 119474938

Frequently Asked Questions

What is the IUPAC name of 5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid?
The IUPAC name of 5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid (CID 115923764) is 5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)NC2CCSCC2)o1.
What is the InChIKey of 5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid?
The InChIKey is FLNHRSYJDISKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-10(12-7-3-5-17-6-4-7)8-1-2-9(16-8)11(14)15/h1-2,7H,3-6H2,(H,12,13)(H,14,15).
What are the key properties of 5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid?
5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-4-ylcarbamoyl)furan-2-carboxylic acid is sourced from PubChem (CID 115923764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).