3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid

C14H15NO3S — CID 103268972

IUPAC3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNC1CCSC1
InChIInChI=1S/C14H15NO3S/c16-14(17)13-11(7-15-9-5-6-19-8-9)10-3-1-2-4-12(10)18-13/h1-4,9,15H,5-8H2,(H,16,17)
InChIKeyQCELANJVTIQXSD-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.73
Rot. Bonds4

About 3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid

3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103268972) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103268972
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNC1CCSC1
InChIInChI=1S/C14H15NO3S/c16-14(17)13-11(7-15-9-5-6-19-8-9)10-3-1-2-4-12(10)18-13/h1-4,9,15H,5-8H2,(H,16,17)
InChIKeyQCELANJVTIQXSD-UHFFFAOYSA-N
XLogP2.73
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103239302
3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103245535
3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43296850
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
2-[(thian-3-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103268047
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103267357
3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103257947
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025

Frequently Asked Questions

What is the IUPAC name of 3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103268972) is 3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CNC1CCSC1.
What is the InChIKey of 3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is QCELANJVTIQXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c16-14(17)13-11(7-15-9-5-6-19-8-9)10-3-1-2-4-12(10)18-13/h1-4,9,15H,5-8H2,(H,16,17).
What are the key properties of 3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103268972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).