4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid

C13H15F2NO4S — CID 166289789

IUPAC4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid
SMILESO=C(Cc1csc(C(=O)O)c1)NC1CCOCCC1(F)F
InChIInChI=1S/C13H15F2NO4S/c14-13(15)2-4-20-3-1-10(13)16-11(17)6-8-5-9(12(18)19)21-7-8/h5,7,10H,1-4,6H2,(H,16,17)(H,18,19)
InChIKeyGMHRNBXSSIEADC-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.92
Rot. Bonds4

About 4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid

4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid (PubChem CID 166289789) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid
PubChem CID166289789
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid
SMILESO=C(Cc1csc(C(=O)O)c1)NC1CCOCCC1(F)F
InChIInChI=1S/C13H15F2NO4S/c14-13(15)2-4-20-3-1-10(13)16-11(17)6-8-5-9(12(18)19)21-7-8/h5,7,10H,1-4,6H2,(H,16,17)(H,18,19)
InChIKeyGMHRNBXSSIEADC-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid (CID 166289789) is 4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid is O=C(Cc1csc(C(=O)O)c1)NC1CCOCCC1(F)F.
What is the InChIKey of 4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid?
The InChIKey is GMHRNBXSSIEADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c14-13(15)2-4-20-3-1-10(13)16-11(17)6-8-5-9(12(18)19)21-7-8/h5,7,10H,1-4,6H2,(H,16,17)(H,18,19).
What are the key properties of 4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid?
4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5,5-difluorooxepan-4-yl)amino]-2-oxoethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166289789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).