(4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C21H26N4O3S — CID 19162443

IUPAC(4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCCCNC(=O)c1oc2c(c1C)/C(=N/NC(=S)Nc1ccccc1)CCC2
InChIInChI=1S/C21H26N4O3S/c1-14-18-16(24-25-21(29)23-15-8-4-3-5-9-15)10-6-11-17(18)28-19(14)20(26)22-12-7-13-27-2/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,22,26)(H2,23,25,29)/b24-16+
InChIKeyNHRIYUHYPAODMS-LFVJCYFKSA-N
MW414.53 g/mol
LogP3.38
Rot. Bonds7

About (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162443) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162443
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCCCNC(=O)c1oc2c(c1C)/C(=N/NC(=S)Nc1ccccc1)CCC2
InChIInChI=1S/C21H26N4O3S/c1-14-18-16(24-25-21(29)23-15-8-4-3-5-9-15)10-6-11-17(18)28-19(14)20(26)22-12-7-13-27-2/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,22,26)(H2,23,25,29)/b24-16+
InChIKeyNHRIYUHYPAODMS-LFVJCYFKSA-N
XLogP3.38
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_J(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162442
(4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162588
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162435
(4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162467
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(3-methoxypropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159422
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162611
1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea
CID 19162556
(4E)-N-(2-methoxyethyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157743
[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162543
ethyl N-[(E)-[3-methyl-2-(2-phenylethylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162671
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162443) is (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COCCCNC(=O)c1oc2c(c1C)/C(=N/NC(=S)Nc1ccccc1)CCC2.
What is the InChIKey of (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is NHRIYUHYPAODMS-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14-18-16(24-25-21(29)23-15-8-4-3-5-9-15)10-6-11-17(18)28-19(14)20(26)22-12-7-13-27-2/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,22,26)(H2,23,25,29)/b24-16+.
What are the key properties of (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).