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

C20H24N4O3S — CID 19162442

IUPAC(4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCCNC(=O)c1oc2c(c1C)/C(=N/NC(=S)Nc1ccccc1)CCC2
InChIInChI=1S/C20H24N4O3S/c1-13-17-15(23-24-20(28)22-14-7-4-3-5-8-14)9-6-10-16(17)27-18(13)19(25)21-11-12-26-2/h3-5,7-8H,6,9-12H2,1-2H3,(H,21,25)(H2,22,24,28)/b23-15+
InChIKeyXHKLYIBXWCYITA-HZHRSRAPSA-N
MW400.50 g/mol
LogP2.99
Rot. Bonds6

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

(4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162442) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is (4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162442
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name(4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCCNC(=O)c1oc2c(c1C)/C(=N/NC(=S)Nc1ccccc1)CCC2
InChIInChI=1S/C20H24N4O3S/c1-13-17-15(23-24-20(28)22-14-7-4-3-5-8-14)9-6-10-16(17)27-18(13)19(25)21-11-12-26-2/h3-5,7-8H,6,9-12H2,1-2H3,(H,21,25)(H2,22,24,28)/b23-15+
InChIKeyXHKLYIBXWCYITA-HZHRSRAPSA-N
XLogP2.99
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.99
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'}

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Related Compounds

(4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162443
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162435
(4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162588
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
(4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162467
(4E)-N-(2-methoxyethyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157743
1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea
CID 19162556
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(3-methoxypropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159422
[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
5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160765

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162442) is (4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COCCNC(=O)c1oc2c(c1C)/C(=N/NC(=S)Nc1ccccc1)CCC2.
What is the InChIKey of (4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is XHKLYIBXWCYITA-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13-17-15(23-24-20(28)22-14-7-4-3-5-8-14)9-6-10-16(17)27-18(13)19(25)21-11-12-26-2/h3-5,7-8H,6,9-12H2,1-2H3,(H,21,25)(H2,22,24,28)/b23-15+.
What are the key properties of (4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).