(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C29H27N3O3S — CID 19160755

IUPAC(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2cccs2)oc2c1/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2
InChIInChI=1S/C29H27N3O3S/c1-19-26-24(31-32-28(33)22-14-12-21(13-15-22)20-7-3-2-4-8-20)10-5-11-25(26)35-27(19)29(34)30-17-16-23-9-6-18-36-23/h2-4,6-9,12-15,18H,5,10-11,16-17H2,1H3,(H,30,34)(H,32,33)/b31-24+
InChIKeyOAQNPPFGXZUVKW-QFMPWRQOSA-N
MW497.62 g/mol
LogP5.76
Rot. Bonds7

About (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160755) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160755
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2cccs2)oc2c1/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2
InChIInChI=1S/C29H27N3O3S/c1-19-26-24(31-32-28(33)22-14-12-21(13-15-22)20-7-3-2-4-8-20)10-5-11-25(26)35-27(19)29(34)30-17-16-23-9-6-18-36-23/h2-4,6-9,12-15,18H,5,10-11,16-17H2,1H3,(H,30,34)(H,32,33)/b31-24+
InChIKeyOAQNPPFGXZUVKW-QFMPWRQOSA-N
XLogP5.76
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155213
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161091
(4E)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160594
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
(4E)-N-benzyl-N,3-dimethyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160722
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155272
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162432
N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide
CID 19160703
(4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159243
(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161318
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155369
(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160672

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160755) is (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCc2cccs2)oc2c1/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2.
What is the InChIKey of (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is OAQNPPFGXZUVKW-QFMPWRQOSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-19-26-24(31-32-28(33)22-14-12-21(13-15-22)20-7-3-2-4-8-20)10-5-11-25(26)35-27(19)29(34)30-17-16-23-9-6-18-36-23/h2-4,6-9,12-15,18H,5,10-11,16-17H2,1H3,(H,30,34)(H,32,33)/b31-24+.
What are the key properties of (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).