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

C20H23NO3S — CID 155168265

IUPAC(E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
SMILESCCCCCCc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)O)cc1
InChIInChI=1S/C20H23NO3S/c1-2-3-4-5-7-15-9-11-16(12-10-15)19(22)21-18(20(23)24)14-17-8-6-13-25-17/h6,8-14H,2-5,7H2,1H3,(H,21,22)(H,23,24)/b18-14+
InChIKeyVSGALVDAFOAHLB-NBVRZTHBSA-N
MW357.48 g/mol
LogP4.73
Rot. Bonds9

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

(E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid (PubChem CID 155168265) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
PubChem CID155168265
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
SMILESCCCCCCc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)O)cc1
InChIInChI=1S/C20H23NO3S/c1-2-3-4-5-7-15-9-11-16(12-10-15)19(22)21-18(20(23)24)14-17-8-6-13-25-17/h6,8-14H,2-5,7H2,1H3,(H,21,22)(H,23,24)/b18-14+
InChIKeyVSGALVDAFOAHLB-NBVRZTHBSA-N
XLogP4.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
CID 167119391
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100547503
N-[(Z)-3-(2-ethylhexylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133218688
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
2-[(4-butylbenzoyl)amino]prop-2-enoic acid
CID 167119369
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
4-heptyl-N-(1-phenylethyl)benzamide
CID 4027314
3,4-dimethoxy-N-[(Z)-3-oxo-3-[2-(4-propylphenoxy)ethylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100564907
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100624682
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-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid (CID 155168265) is (E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid is CCCCCCc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)O)cc1.
What is the InChIKey of (E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid?
The InChIKey is VSGALVDAFOAHLB-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-2-3-4-5-7-15-9-11-16(12-10-15)19(22)21-18(20(23)24)14-17-8-6-13-25-17/h6,8-14H,2-5,7H2,1H3,(H,21,22)(H,23,24)/b18-14+.
What are the key properties of (E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid?
(E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid has a molecular weight of 357.48 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-hexylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 155168265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).