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

C22H21N3O4S — CID 19161303

IUPAC(4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1cccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccs2)CCC3)c1
InChIInChI=1S/C22H21N3O4S/c1-13-19-16(24-25-21(26)18-10-5-11-30-18)8-4-9-17(19)29-20(13)22(27)23-14-6-3-7-15(12-14)28-2/h3,5-7,10-12H,4,8-9H2,1-2H3,(H,23,27)(H,25,26)/b24-16+
InChIKeyKGPDNMONGWKBPM-LFVJCYFKSA-N
MW423.49 g/mol
LogP4.38
Rot. Bonds5

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

(4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161303) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is (4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161303
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name(4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1cccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccs2)CCC3)c1
InChIInChI=1S/C22H21N3O4S/c1-13-19-16(24-25-21(26)18-10-5-11-30-18)8-4-9-17(19)29-20(13)22(27)23-14-6-3-7-15(12-14)28-2/h3,5-7,10-12H,4,8-9H2,1-2H3,(H,23,27)(H,25,26)/b24-16+
InChIKeyKGPDNMONGWKBPM-LFVJCYFKSA-N
XLogP4.38
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
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

(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156097
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161311
(4E)-3-methyl-N-pyridin-4-yl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161301
(4E)-N-(2-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161356
(4E)-N-(3-chloro-4-methylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161313
(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-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159959
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-nitrophenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160520
(4E)-N-(3-chloro-4-methylphenyl)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160473
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160511
(4E)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160573

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161303) is (4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1cccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccs2)CCC3)c1.
What is the InChIKey of (4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is KGPDNMONGWKBPM-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-13-19-16(24-25-21(26)18-10-5-11-30-18)8-4-9-17(19)29-20(13)22(27)23-14-6-3-7-15(12-14)28-2/h3,5-7,10-12H,4,8-9H2,1-2H3,(H,23,27)(H,25,26)/b24-16+.
What are the key properties of (4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).