[4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid

C24H22N2O4S — CID 122451839

IUPAC[4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid
SMILESO=C(/C=C/c1ccccn1)NCC1Cc2cccc(-c3ccc(CS(=O)O)cc3)c2O1
InChIInChI=1S/C24H22N2O4S/c27-23(12-11-20-5-1-2-13-25-20)26-15-21-14-19-4-3-6-22(24(19)30-21)18-9-7-17(8-10-18)16-31(28)29/h1-13,21H,14-16H2,(H,26,27)(H,28,29)/b12-11+
InChIKeyXGXUWDBUBRRLKS-VAWYXSNFSA-N
MW434.52 g/mol
LogP3.60
Rot. Bonds7

About [4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid

[4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid (PubChem CID 122451839) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is [4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid
PubChem CID122451839
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name[4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid
SMILESO=C(/C=C/c1ccccn1)NCC1Cc2cccc(-c3ccc(CS(=O)O)cc3)c2O1
InChIInChI=1S/C24H22N2O4S/c27-23(12-11-20-5-1-2-13-25-20)26-15-21-14-19-4-3-6-22(24(19)30-21)18-9-7-17(8-10-18)16-31(28)29/h1-13,21H,14-16H2,(H,26,27)(H,28,29)/b12-11+
InChIKeyXGXUWDBUBRRLKS-VAWYXSNFSA-N
XLogP3.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 74780992
2-(4-chlorophenyl)-N-[[(2S)-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42171221
(E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
CID 45172635
3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 74501481
(E)-3-pyridin-4-yl-N-[[(2R)-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 26356793
N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 74496936
3-phenyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42212363
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45251136
2,6-difluoro-N-[[(2R)-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42317883
4-methyl-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-oxazole-5-carboxamide
CID 45230085
N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide
CID 123490715
N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 45242280

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid (CID 122451839) is [4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid is O=C(/C=C/c1ccccn1)NCC1Cc2cccc(-c3ccc(CS(=O)O)cc3)c2O1.
What is the InChIKey of [4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid?
The InChIKey is XGXUWDBUBRRLKS-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H22N2O4S/c27-23(12-11-20-5-1-2-13-25-20)26-15-21-14-19-4-3-6-22(24(19)30-21)18-9-7-17(8-10-18)16-31(28)29/h1-13,21H,14-16H2,(H,26,27)(H,28,29)/b12-11+.
What are the key properties of [4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid?
[4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid has a molecular weight of 434.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 122451839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).