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

C15H17NO3S — CID 43296850

IUPAC3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCN(Cc1c(C(=O)O)oc2ccccc12)C1CCSC1
InChIInChI=1S/C15H17NO3S/c1-16(10-6-7-20-9-10)8-12-11-4-2-3-5-13(11)19-14(12)15(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyUHVNWNFZPKKKIR-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.07
Rot. Bonds4

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

3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 43296850) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID43296850
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCN(Cc1c(C(=O)O)oc2ccccc12)C1CCSC1
InChIInChI=1S/C15H17NO3S/c1-16(10-6-7-20-9-10)8-12-11-4-2-3-5-13(11)19-14(12)15(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyUHVNWNFZPKKKIR-UHFFFAOYSA-N
XLogP3.07
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 61404819
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
1-(1-benzofuran-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone
CID 62051384
3-[[methyl(oxolan-3-yl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 82735781
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid
CID 43477431
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 81037059
3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103257947
2-[methyl(thiolan-3-yl)amino]-1-phenylethanone
CID 62050593

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid (CID 43296850) is 3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid is CN(Cc1c(C(=O)O)oc2ccccc12)C1CCSC1.
What is the InChIKey of 3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is UHVNWNFZPKKKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-16(10-6-7-20-9-10)8-12-11-4-2-3-5-13(11)19-14(12)15(17)18/h2-5,10H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid?
3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 43296850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).