(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C23H23N3O3S — CID 19161311

IUPAC(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccs2)CCC3)cc1C
InChIInChI=1S/C23H23N3O3S/c1-13-9-10-16(12-14(13)2)24-23(28)21-15(3)20-17(6-4-7-18(20)29-21)25-26-22(27)19-8-5-11-30-19/h5,8-12H,4,6-7H2,1-3H3,(H,24,28)(H,26,27)/b25-17+
InChIKeyQAYHDTCVROSUJC-KOEQRZSOSA-N
MW421.52 g/mol
LogP4.99
Rot. Bonds4

About (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161311) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161311
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccs2)CCC3)cc1C
InChIInChI=1S/C23H23N3O3S/c1-13-9-10-16(12-14(13)2)24-23(28)21-15(3)20-17(6-4-7-18(20)29-21)25-26-22(27)19-8-5-11-30-19/h5,8-12H,4,6-7H2,1-3H3,(H,24,28)(H,26,27)/b25-17+
InChIKeyQAYHDTCVROSUJC-KOEQRZSOSA-N
XLogP4.99
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.99
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)-N-(3-chloro-4-methylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161313
(4E)-3-methyl-N-pyridin-4-yl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161301
(4E)-N-(4-bromophenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161363
(4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161303
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(3,4-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156945
(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161318
(4E)-N-(2-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161356
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160135
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159129
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(3-chloro-4-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155771
(4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161333
(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156326

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161311) is (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccs2)CCC3)cc1C.
What is the InChIKey of (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is QAYHDTCVROSUJC-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-13-9-10-16(12-14(13)2)24-23(28)21-15(3)20-17(6-4-7-18(20)29-21)25-26-22(27)19-8-5-11-30-19/h5,8-12H,4,6-7H2,1-3H3,(H,24,28)(H,26,27)/b25-17+.
What are the key properties of (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).