N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C23H23N3O2S — CID 100732551

IUPACN-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCN(CCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-26(19-11-6-3-7-12-19)15-14-24-23(28)21(17-20-13-8-16-29-20)25-22(27)18-9-4-2-5-10-18/h2-13,16-17H,14-15H2,1H3,(H,24,28)(H,25,27)/b21-17-
InChIKeyWUKNTSPGSAZQNW-FXBPSFAMSA-N
MW405.52 g/mol
LogP3.77
Rot. Bonds8

About N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100732551) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100732551
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCN(CCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-26(19-11-6-3-7-12-19)15-14-24-23(28)21(17-20-13-8-16-29-20)25-22(27)18-9-4-2-5-10-18/h2-13,16-17H,14-15H2,1H3,(H,24,28)(H,25,27)/b21-17-
InChIKeyWUKNTSPGSAZQNW-FXBPSFAMSA-N
XLogP3.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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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
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100732551) is N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CN(CCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is WUKNTSPGSAZQNW-FXBPSFAMSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-26(19-11-6-3-7-12-19)15-14-24-23(28)21(17-20-13-8-16-29-20)25-22(27)18-9-4-2-5-10-18/h2-13,16-17H,14-15H2,1H3,(H,24,28)(H,25,27)/b21-17-.
What are the key properties of N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 405.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100732551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).