(E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid

C18H19NO3S — CID 167119391

IUPAC(E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
SMILESCCCCc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)O)cc1
InChIInChI=1S/C18H19NO3S/c1-2-3-5-13-7-9-14(10-8-13)17(20)19-16(18(21)22)12-15-6-4-11-23-15/h4,6-12H,2-3,5H2,1H3,(H,19,20)(H,21,22)/b16-12+
InChIKeyWTOQOYFHDRXSAB-FOWTUZBSSA-N
MW329.42 g/mol
LogP3.95
Rot. Bonds7

About (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid

(E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid (PubChem CID 167119391) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
PubChem CID167119391
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
SMILESCCCCc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)O)cc1
InChIInChI=1S/C18H19NO3S/c1-2-3-5-13-7-9-14(10-8-13)17(20)19-16(18(21)22)12-15-6-4-11-23-15/h4,6-12H,2-3,5H2,1H3,(H,19,20)(H,21,22)/b16-12+
InChIKeyWTOQOYFHDRXSAB-FOWTUZBSSA-N
XLogP3.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
CID 155168265
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
2-[(4-butylbenzoyl)amino]prop-2-enoic acid
CID 167119369
N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100547503
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-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
CID 35794715
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
3,4-dimethoxy-N-[(Z)-3-oxo-3-[2-(4-propylphenoxy)ethylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100564907
4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133201596
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100624682
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262557
N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid (CID 167119391) is (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid is CCCCc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)O)cc1.
What is the InChIKey of (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid?
The InChIKey is WTOQOYFHDRXSAB-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-3-5-13-7-9-14(10-8-13)17(20)19-16(18(21)22)12-15-6-4-11-23-15/h4,6-12H,2-3,5H2,1H3,(H,19,20)(H,21,22)/b16-12+.
What are the key properties of (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid?
(E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid has a molecular weight of 329.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 167119391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).