N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C27H30N4O2S — CID 6385489

IUPACN-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCCCN(CCC)c1ccc(/C=N\NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H30N4O2S/c1-3-16-31(17-4-2)23-14-12-21(13-15-23)20-28-30-27(33)25(19-24-11-8-18-34-24)29-26(32)22-9-6-5-7-10-22/h5-15,18-20H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)/b25-19+,28-20-
InChIKeyDZBFYOOCDYXUNP-UOKWSTPLSA-N
MW474.63 g/mol
LogP5.30
Rot. Bonds11

About N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 6385489) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID6385489
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC NameN-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCCCN(CCC)c1ccc(/C=N\NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H30N4O2S/c1-3-16-31(17-4-2)23-14-12-21(13-15-23)20-28-30-27(33)25(19-24-11-8-18-34-24)29-26(32)22-9-6-5-7-10-22/h5-15,18-20H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)/b25-19+,28-20-
InChIKeyDZBFYOOCDYXUNP-UOKWSTPLSA-N
XLogP5.30
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-benzylidenehydrazinyl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816806
N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3892833
N-[3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2881971
N-[1-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093073
N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250
N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 136691641
N-[(E)-3-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 46502298
N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 56688798
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 5097372
N-[[4-(dipropylamino)phenyl]methylideneamino]thiophene-2-carboxamide
CID 1215797
N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 46502300
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 3969826

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 6385489) is N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCCN(CCC)c1ccc(/C=N\NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is DZBFYOOCDYXUNP-UOKWSTPLSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-3-16-31(17-4-2)23-14-12-21(13-15-23)20-28-30-27(33)25(19-24-11-8-18-34-24)29-26(32)22-9-6-5-7-10-22/h5-15,18-20H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)/b25-19+,28-20-.
What are the key properties of N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 474.63 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6385489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).