N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

C24H22N4O2S — CID 16556101

IUPACN-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C24H22N4O2S/c1-15-12-16(2)26-24(25-15)31-14-18-8-10-19(11-9-18)23(29)28-27-17(3)22-13-20-6-4-5-7-21(20)30-22/h4-13H,14H2,1-3H3,(H,28,29)/b27-17+
InChIKeySIIFFYNXWWLUIL-WPWMEQJKSA-N
MW430.53 g/mol
LogP5.29
Rot. Bonds6

About N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 16556101) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID16556101
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C24H22N4O2S/c1-15-12-16(2)26-24(25-15)31-14-18-8-10-19(11-9-18)23(29)28-27-17(3)22-13-20-6-4-5-7-21(20)30-22/h4-13H,14H2,1-3H3,(H,28,29)/b27-17+
InChIKeySIIFFYNXWWLUIL-WPWMEQJKSA-N
XLogP5.29
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethylideneamino]-4-fluorobenzamide
CID 3509518
N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 22830939
N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-sulfamoylbenzamide
CID 163360864
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013735
N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 4135211
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-5-bromofuran-2-carboxamide
CID 6149535
4-amino-N-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]benzamide
CID 9070813
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 16556080
N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 9240132
N-(4,6-dimethylpyrimidin-2-yl)-1-benzofuran-2-carboxamide
CID 802234
N-[(E)-1-(4-ethoxyphenyl)ethylideneamino]-1-benzofuran-2-carboxamide
CID 7431748

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (CID 16556101) is N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is C/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is SIIFFYNXWWLUIL-WPWMEQJKSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-15-12-16(2)26-24(25-15)31-14-18-8-10-19(11-9-18)23(29)28-27-17(3)22-13-20-6-4-5-7-21(20)30-22/h4-13H,14H2,1-3H3,(H,28,29)/b27-17+.
What are the key properties of N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 430.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 16556101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).