N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

C24H23FN2O3S — CID 46449714

IUPACN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NC(c2ccc(F)cc2)c2cccs2)cc1
InChIInChI=1S/C24H23FN2O3S/c1-16(26-22(28)14-7-17-5-12-20(30-2)13-6-17)24(29)27-23(21-4-3-15-31-21)18-8-10-19(25)11-9-18/h3-16,23H,1-2H3,(H,26,28)(H,27,29)/b14-7+
InChIKeySKIBLKZFQZWAIO-VGOFMYFVSA-N
MW438.52 g/mol
LogP4.32
Rot. Bonds8

About N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 46449714) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID46449714
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC NameN-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NC(c2ccc(F)cc2)c2cccs2)cc1
InChIInChI=1S/C24H23FN2O3S/c1-16(26-22(28)14-7-17-5-12-20(30-2)13-6-17)24(29)27-23(21-4-3-15-31-21)18-8-10-19(25)11-9-18/h3-16,23H,1-2H3,(H,26,28)(H,27,29)/b14-7+
InChIKeySKIBLKZFQZWAIO-VGOFMYFVSA-N
XLogP4.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 8853725
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 55525316
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46565152
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide
CID 40984860
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55389512
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 46565118
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46565175
(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 33087482
(E)-3-(6-methoxynaphthalen-2-yl)-N-[(1R)-1-thiophen-2-ylethyl]prop-2-enamide
CID 26310956
(2S)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-methylphenoxy)propanamide
CID 41441488
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42903791
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 46449714) is N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NC(C)C(=O)NC(c2ccc(F)cc2)c2cccs2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is SKIBLKZFQZWAIO-VGOFMYFVSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-16(26-22(28)14-7-17-5-12-20(30-2)13-6-17)24(29)27-23(21-4-3-15-31-21)18-8-10-19(25)11-9-18/h3-16,23H,1-2H3,(H,26,28)(H,27,29)/b14-7+.
What are the key properties of N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 438.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 46449714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).