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

C21H26N4O3S — CID 19162435

IUPAC(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=S)Nc1ccccc1)CCC2
InChIInChI=1S/C21H26N4O3S/c1-13(12-27-3)22-20(26)19-14(2)18-16(10-7-11-17(18)28-19)24-25-21(29)23-15-8-5-4-6-9-15/h4-6,8-9,13H,7,10-12H2,1-3H3,(H,22,26)(H2,23,25,29)/b24-16+
InChIKeyOPNYBPOXWQRMTM-LFVJCYFKSA-N
MW414.53 g/mol
LogP3.38
Rot. Bonds6

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

(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162435) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162435
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=S)Nc1ccccc1)CCC2
InChIInChI=1S/C21H26N4O3S/c1-13(12-27-3)22-20(26)19-14(2)18-16(10-7-11-17(18)28-19)24-25-21(29)23-15-8-5-4-6-9-15/h4-6,8-9,13H,7,10-12H2,1-3H3,(H,22,26)(H2,23,25,29)/b24-16+
InChIKeyOPNYBPOXWQRMTM-LFVJCYFKSA-N
XLogP3.38
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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': '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-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162442
(4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162443
(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-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161094
(4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162467
methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19162436
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159582
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-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
(4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159807
(4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163275
[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162543

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162435) is (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=S)Nc1ccccc1)CCC2.
What is the InChIKey of (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is OPNYBPOXWQRMTM-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13(12-27-3)22-20(26)19-14(2)18-16(10-7-11-17(18)28-19)24-25-21(29)23-15-8-5-4-6-9-15/h4-6,8-9,13H,7,10-12H2,1-3H3,(H,22,26)(H2,23,25,29)/b24-16+.
What are the key properties of (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(1-methoxypropan-2-yl)-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, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).