2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide

C21H17FN2O2S — CID 76855623

IUPAC2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC(=O)C=Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C21H17FN2O2S/c1-23-21(26)17-4-2-3-5-18(17)24-20(25)13-11-16-10-12-19(27-16)14-6-8-15(22)9-7-14/h2-13H,1H3,(H,23,26)(H,24,25)
InChIKeyOCEVELWUXCOKJO-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.57
Rot. Bonds5

About 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide

2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide (PubChem CID 76855623) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide
PubChem CID76855623
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC(=O)C=Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C21H17FN2O2S/c1-23-21(26)17-4-2-3-5-18(17)24-20(25)13-11-16-10-12-19(27-16)14-6-8-15(22)9-7-14/h2-13H,1H3,(H,23,26)(H,24,25)
InChIKeyOCEVELWUXCOKJO-UHFFFAOYSA-N
XLogP4.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.57
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

2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-5-methoxy-N-methylbenzamide
CID 72684548
(E)-N-(5-fluoro-2-methylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 18277303
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
(Z)-N-(2,3-difluorophenyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 68715960
(E)-N-(2,4-dimethylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667814
(E)-N-(4-acetamidophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667582
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 42938969
(E)-N-(3,5-dimethoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668716
2-methyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide
CID 26260570
(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 51482085
(E)-N-(4-methoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667979
(E)-N-(3-acetylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668831

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide (CID 76855623) is 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide is CNC(=O)c1ccccc1NC(=O)C=Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide?
The InChIKey is OCEVELWUXCOKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c1-23-21(26)17-4-2-3-5-18(17)24-20(25)13-11-16-10-12-19(27-16)14-6-8-15(22)9-7-14/h2-13H,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide?
2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide has a molecular weight of 380.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoylamino]-N-methylbenzamide is sourced from PubChem (CID 76855623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).