N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C22H28N2O2S — CID 100547503

IUPACN-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCCCC[C@@H](CC)CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C22H28N2O2S/c1-3-5-10-17(4-2)16-23-22(26)20(15-19-13-9-14-27-19)24-21(25)18-11-7-6-8-12-18/h6-9,11-15,17H,3-5,10,16H2,1-2H3,(H,23,26)(H,24,25)/b20-15-/t17-/m1/s1
InChIKeyDIJQQHDPXIUNRV-MNTXUITRSA-N
MW384.55 g/mol
LogP4.85
Rot. Bonds10

About N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100547503) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100547503
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCCCC[C@@H](CC)CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C22H28N2O2S/c1-3-5-10-17(4-2)16-23-22(26)20(15-19-13-9-14-27-19)24-21(25)18-11-7-6-8-12-18/h6-9,11-15,17H,3-5,10,16H2,1-2H3,(H,23,26)(H,24,25)/b20-15-/t17-/m1/s1
InChIKeyDIJQQHDPXIUNRV-MNTXUITRSA-N
XLogP4.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.85
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-[(Z)-3-(2-ethylhexylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133218688
N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
CID 100547536
N-[(Z)-3-oxo-3-[[(2S)-2-phenylpropyl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100551515
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-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100624682
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100732551
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-[3-(diethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3120736
(E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
CID 167119391
3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184677

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100547503) is N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCCC[C@@H](CC)CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is DIJQQHDPXIUNRV-MNTXUITRSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-3-5-10-17(4-2)16-23-22(26)20(15-19-13-9-14-27-19)24-21(25)18-11-7-6-8-12-18/h6-9,11-15,17H,3-5,10,16H2,1-2H3,(H,23,26)(H,24,25)/b20-15-/t17-/m1/s1.
What are the key properties of N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 384.55 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100547503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).