5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid

C13H11F2NO4S2 — CID 75429389

IUPAC5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2sccc2SC(F)F)cc1C(=O)O
InChIInChI=1S/C13H11F2NO4S2/c1-6-8(12(18)19)4-7(20-6)5-16-11(17)10-9(2-3-21-10)22-13(14)15/h2-4,13H,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyCBHOGHSHOSKZJM-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.59
Rot. Bonds6

About 5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 75429389) has the molecular formula C13H11F2NO4S2 and a molecular weight of 347.36 g/mol. Its IUPAC name is 5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID75429389
Molecular FormulaC13H11F2NO4S2
Molecular Weight347.36 g/mol
Exact Mass347.01
IUPAC Name5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2sccc2SC(F)F)cc1C(=O)O
InChIInChI=1S/C13H11F2NO4S2/c1-6-8(12(18)19)4-7(20-6)5-16-11(17)10-9(2-3-21-10)22-13(14)15/h2-4,13H,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyCBHOGHSHOSKZJM-UHFFFAOYSA-N
XLogP3.59
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 75429389) is 5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)c2sccc2SC(F)F)cc1C(=O)O.
What is the InChIKey of 5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is CBHOGHSHOSKZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4S2/c1-6-8(12(18)19)4-7(20-6)5-16-11(17)10-9(2-3-21-10)22-13(14)15/h2-4,13H,5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 347.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 75429389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).