3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide

C21H17FN2O2S — CID 33098154

IUPAC3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)/C=C/c2ccc(-c3ccccc3F)s2)c1
InChIInChI=1S/C21H17FN2O2S/c22-18-7-2-1-6-17(18)19-10-8-16(27-19)9-11-20(25)24-13-14-4-3-5-15(12-14)21(23)26/h1-12H,13H2,(H2,23,26)(H,24,25)/b11-9+
InChIKeyUJERMQRNBHVABB-PKNBQFBNSA-N
MW380.44 g/mol
LogP3.98
Rot. Bonds6

About 3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide

3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide (PubChem CID 33098154) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide
PubChem CID33098154
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)/C=C/c2ccc(-c3ccccc3F)s2)c1
InChIInChI=1S/C21H17FN2O2S/c22-18-7-2-1-6-17(18)19-10-8-16(27-19)9-11-20(25)24-13-14-4-3-5-15(12-14)21(23)26/h1-12H,13H2,(H2,23,26)(H,24,25)/b11-9+
InChIKeyUJERMQRNBHVABB-PKNBQFBNSA-N
XLogP3.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.98
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

(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
CID 46593071
N-[2-[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]ethyl]-2-methylpropanamide
CID 36801314
(E)-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 98910939
(E)-N-[(3-acetamidophenyl)methyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 39573477
(Z)-N-(2,3-difluorophenyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 68715960
(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 46553076
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 46564232
N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 72685707
3-[(prop-2-enoylamino)methyl]benzamide
CID 61250831
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
CID 33097751
3-[(carbamoylamino)methyl]benzamide
CID 166184789
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 36654925

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide (CID 33098154) is 3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide is NC(=O)c1cccc(CNC(=O)/C=C/c2ccc(-c3ccccc3F)s2)c1.
What is the InChIKey of 3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is UJERMQRNBHVABB-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c22-18-7-2-1-6-17(18)19-10-8-16(27-19)9-11-20(25)24-13-14-4-3-5-15(12-14)21(23)26/h1-12H,13H2,(H2,23,26)(H,24,25)/b11-9+.
What are the key properties of 3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide?
3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 380.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 33098154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).