5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid

C11H13NO4S — CID 104607264

IUPAC5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N2CCCSCC2)c1
InChIInChI=1S/C11H13NO4S/c13-10(12-2-1-4-17-5-3-12)9-6-8(7-16-9)11(14)15/h6-7H,1-5H2,(H,14,15)
InChIKeyBERQQADFFRHZBJ-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.56
Rot. Bonds2

About 5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid

5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid (PubChem CID 104607264) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid
PubChem CID104607264
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N2CCCSCC2)c1
InChIInChI=1S/C11H13NO4S/c13-10(12-2-1-4-17-5-3-12)9-6-8(7-16-9)11(14)15/h6-7H,1-5H2,(H,14,15)
InChIKeyBERQQADFFRHZBJ-UHFFFAOYSA-N
XLogP1.56
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid?
The IUPAC name of 5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid (CID 104607264) is 5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid is O=C(O)c1coc(C(=O)N2CCCSCC2)c1.
What is the InChIKey of 5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid?
The InChIKey is BERQQADFFRHZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-10(12-2-1-4-17-5-3-12)9-6-8(7-16-9)11(14)15/h6-7H,1-5H2,(H,14,15).
What are the key properties of 5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid?
5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid is sourced from PubChem (CID 104607264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).