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

C23H23N3O3S — CID 19155213

IUPAC(4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2cccs2)oc2c1/C(=N/NC(=O)c1ccccc1)CCC2
InChIInChI=1S/C23H23N3O3S/c1-15-20-18(25-26-22(27)16-7-3-2-4-8-16)10-5-11-19(20)29-21(15)23(28)24-13-12-17-9-6-14-30-17/h2-4,6-9,14H,5,10-13H2,1H3,(H,24,28)(H,26,27)/b25-18+
InChIKeyYWLWASHTWMWLLD-XIEYBQDHSA-N
MW421.52 g/mol
LogP4.09
Rot. Bonds6

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

(4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19155213) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19155213
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2cccs2)oc2c1/C(=N/NC(=O)c1ccccc1)CCC2
InChIInChI=1S/C23H23N3O3S/c1-15-20-18(25-26-22(27)16-7-3-2-4-8-16)10-5-11-19(20)29-21(15)23(28)24-13-12-17-9-6-14-30-17/h2-4,6-9,14H,5,10-13H2,1H3,(H,24,28)(H,26,27)/b25-18+
InChIKeyYWLWASHTWMWLLD-XIEYBQDHSA-N
XLogP4.09
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.09
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)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160755
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
(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)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162432
(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-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161763
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155272
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158349
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157300
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155944
ethyl N-[(E)-[3-methyl-2-(2-phenylethylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162671

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19155213) is (4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCc2cccs2)oc2c1/C(=N/NC(=O)c1ccccc1)CCC2.
What is the InChIKey of (4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is YWLWASHTWMWLLD-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-20-18(25-26-22(27)16-7-3-2-4-8-16)10-5-11-19(20)29-21(15)23(28)24-13-12-17-9-6-14-30-17/h2-4,6-9,14H,5,10-13H2,1H3,(H,24,28)(H,26,27)/b25-18+.
What are the key properties of (4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19155213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).