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

C18H21N3O3S — CID 19161318

IUPAC(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cccs1)CCC2
InChIInChI=1S/C18H21N3O3S/c1-3-9-19-18(23)16-11(2)15-12(6-4-7-13(15)24-16)20-21-17(22)14-8-5-10-25-14/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,19,23)(H,21,22)/b20-12+
InChIKeyFHWNGVHXOFLHSU-UDWIEESQSA-N
MW359.45 g/mol
LogP3.26
Rot. Bonds5

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

(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161318) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161318
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cccs1)CCC2
InChIInChI=1S/C18H21N3O3S/c1-3-9-19-18(23)16-11(2)15-12(6-4-7-13(15)24-16)20-21-17(22)14-8-5-10-25-14/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,19,23)(H,21,22)/b20-12+
InChIKeyFHWNGVHXOFLHSU-UDWIEESQSA-N
XLogP3.26
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.26
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)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155272
(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)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155944
(4E)-N,N-bis(cyanomethyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161333
(4E)-N-(4-bromophenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161363
(4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155213
(4E)-N-(3-chloro-4-methylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161313
(4E)-N-(2-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161356
(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160755
(4E)-N-(3-methoxyphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161303
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161091

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161318) is (4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cccs1)CCC2.
What is the InChIKey of (4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is FHWNGVHXOFLHSU-UDWIEESQSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-3-9-19-18(23)16-11(2)15-12(6-4-7-13(15)24-16)20-21-17(22)14-8-5-10-25-14/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,19,23)(H,21,22)/b20-12+.
What are the key properties of (4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-N-propyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).