3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate

C14H15NO3S — CID 28943332

IUPAC3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1oc2ccccc2c1C[NH+]1CCSCC1
InChIInChI=1S/C14H15NO3S/c16-14(17)13-11(9-15-5-7-19-8-6-15)10-3-1-2-4-12(10)18-13/h1-4H,5-9H2,(H,16,17)
InChIKeyBPDDNUGLBTXDSN-UHFFFAOYSA-N
MW277.34 g/mol
LogP-0.07
Rot. Bonds3

About 3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate

3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 28943332) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate
PubChem CID28943332
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1oc2ccccc2c1C[NH+]1CCSCC1
InChIInChI=1S/C14H15NO3S/c16-14(17)13-11(9-15-5-7-19-8-6-15)10-3-1-2-4-12(10)18-13/h1-4H,5-9H2,(H,16,17)
InChIKeyBPDDNUGLBTXDSN-UHFFFAOYSA-N
XLogP-0.07
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2461594
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 8592143
3-(aminomethyl)-1-benzofuran-2-carboxamide
CID 47003249
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
3-(ethoxymethyl)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 8533027
3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43296850
3-[(dimethylamino)methyl]-N-[(4-hydroxythian-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 111484704
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9077159
3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103257947
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
1-(2-acetyl-1-benzofuran-3-yl)ethanone
CID 11637030

Frequently Asked Questions

What is the IUPAC name of 3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of 3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate (CID 28943332) is 3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for 3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate is O=C([O-])c1oc2ccccc2c1C[NH+]1CCSCC1.
What is the InChIKey of 3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is BPDDNUGLBTXDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c16-14(17)13-11(9-15-5-7-19-8-6-15)10-3-1-2-4-12(10)18-13/h1-4H,5-9H2,(H,16,17).
What are the key properties of 3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate?
3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 277.34 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 28943332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).