N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide

C21H17ClN2O2S — CID 35794715

IUPACN-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
SMILESO=C(NCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O2S/c22-17-10-8-16(9-11-17)20(25)24-19(13-18-7-4-12-27-18)21(26)23-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,23,26)(H,24,25)/b19-13-
InChIKeyZNWIGOBCTUGCGU-UYRXBGFRSA-N
MW396.90 g/mol
LogP4.49
Rot. Bonds6

About N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide

N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide (PubChem CID 35794715) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
PubChem CID35794715
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC NameN-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
SMILESO=C(NCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O2S/c22-17-10-8-16(9-11-17)20(25)24-19(13-18-7-4-12-27-18)21(26)23-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,23,26)(H,24,25)/b19-13-
InChIKeyZNWIGOBCTUGCGU-UYRXBGFRSA-N
XLogP4.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100694827
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189422
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 42559145
N-[(Z)-3-oxo-3-[[(2S)-2-phenylpropyl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100551515
N-[3-[(4-chlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4521478
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide
CID 17373373
N-[3-(benzylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1189200
N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100732551

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide (CID 35794715) is N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide is O=C(NCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide?
The InChIKey is ZNWIGOBCTUGCGU-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c22-17-10-8-16(9-11-17)20(25)24-19(13-18-7-4-12-27-18)21(26)23-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,23,26)(H,24,25)/b19-13-.
What are the key properties of N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide?
N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide has a molecular weight of 396.90 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 35794715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).