N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C23H21N3O3S — CID 86972742

IUPACN-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCCCc1ccc(O)cc1)c1oc2ccccc2c1CSc1ncccn1
InChIInChI=1S/C23H21N3O3S/c27-17-10-8-16(9-11-17)5-3-12-24-22(28)21-19(15-30-23-25-13-4-14-26-23)18-6-1-2-7-20(18)29-21/h1-2,4,6-11,13-14,27H,3,5,12,15H2,(H,24,28)
InChIKeyKFIALNMWYSHZGF-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.58
Rot. Bonds8

About N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 86972742) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID86972742
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCCCc1ccc(O)cc1)c1oc2ccccc2c1CSc1ncccn1
InChIInChI=1S/C23H21N3O3S/c27-17-10-8-16(9-11-17)5-3-12-24-22(28)21-19(15-30-23-25-13-4-14-26-23)18-6-1-2-7-20(18)29-21/h1-2,4,6-11,13-14,27H,3,5,12,15H2,(H,24,28)
InChIKeyKFIALNMWYSHZGF-UHFFFAOYSA-N
XLogP4.58
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 51129784
N,N-bis(2-methoxyethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 47084036
N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75452922
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-pentyl-1-benzofuran-2-carboxamide
CID 39754491
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide
CID 60610176
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61382547
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
N-[2-(4-hydroxyphenyl)ethyl]-2-oxochromene-4-carboxamide
CID 162910243
N-[3-(methylamino)propyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 119430694
3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 107782845
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 52536227
N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17411816

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 86972742) is N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is O=C(NCCCc1ccc(O)cc1)c1oc2ccccc2c1CSc1ncccn1.
What is the InChIKey of N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is KFIALNMWYSHZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c27-17-10-8-16(9-11-17)5-3-12-24-22(28)21-19(15-30-23-25-13-4-14-26-23)18-6-1-2-7-20(18)29-21/h1-2,4,6-11,13-14,27H,3,5,12,15H2,(H,24,28).
What are the key properties of N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86972742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).