N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C21H26N2O2S — CID 100624682

IUPACN-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCC(C)C(NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C21H26N2O2S/c1-14(2)19(15(3)4)23-21(25)18(13-17-11-8-12-26-17)22-20(24)16-9-6-5-7-10-16/h5-15,19H,1-4H3,(H,22,24)(H,23,25)/b18-13-
InChIKeySXWJXHYTFMJNIR-AQTBWJFISA-N
MW370.52 g/mol
LogP4.32
Rot. Bonds7

About N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100624682) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100624682
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCC(C)C(NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C21H26N2O2S/c1-14(2)19(15(3)4)23-21(25)18(13-17-11-8-12-26-17)22-20(24)16-9-6-5-7-10-16/h5-15,19H,1-4H3,(H,22,24)(H,23,25)/b18-13-
InChIKeySXWJXHYTFMJNIR-AQTBWJFISA-N
XLogP4.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.32
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-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
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N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
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(2R)-2-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]-3-phenylpropanoic acid
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N-[(Z)-3-oxo-3-[[(2S)-2-phenylpropyl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100551515
N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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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-[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-[(Z)-3-(2-hydroxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22303810
N-[(Z)-3-[1-(3,4-dimethylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-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-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100624682) is N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CC(C)C(NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is SXWJXHYTFMJNIR-AQTBWJFISA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-14(2)19(15(3)4)23-21(25)18(13-17-11-8-12-26-17)22-20(24)16-9-6-5-7-10-16/h5-15,19H,1-4H3,(H,22,24)(H,23,25)/b18-13-.
What are the key properties of N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 370.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100624682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).