(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C18H17FN2O3S — CID 46636723

IUPAC(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2SCC(N)=O)cc1F
InChIInChI=1S/C18H17FN2O3S/c1-24-15-8-6-12(10-13(15)19)7-9-18(23)21-14-4-2-3-5-16(14)25-11-17(20)22/h2-10H,11H2,1H3,(H2,20,22)(H,21,23)/b9-7+
InChIKeyXFFKVNJEEZQLJA-VQHVLOKHSA-N
MW360.41 g/mol
LogP3.06
Rot. Bonds7

About (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 46636723) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID46636723
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2SCC(N)=O)cc1F
InChIInChI=1S/C18H17FN2O3S/c1-24-15-8-6-12(10-13(15)19)7-9-18(23)21-14-4-2-3-5-16(14)25-11-17(20)22/h2-10H,11H2,1H3,(H2,20,22)(H,21,23)/b9-7+
InChIKeyXFFKVNJEEZQLJA-VQHVLOKHSA-N
XLogP3.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.06
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

2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-6-methylbenzamide
CID 103597998
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 60607360
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39387255
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide
CID 73391551
methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103957945
(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 54868379
(E)-3-(3-fluoro-4-methoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 18200446
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 72689544
(E)-3-(3-amino-4-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39419191
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963
(E)-N-(2-ethylsulfanylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 30377596
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 78810129

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 46636723) is (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccccc2SCC(N)=O)cc1F.
What is the InChIKey of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is XFFKVNJEEZQLJA-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-24-15-8-6-12(10-13(15)19)7-9-18(23)21-14-4-2-3-5-16(14)25-11-17(20)22/h2-10H,11H2,1H3,(H2,20,22)(H,21,23)/b9-7+.
What are the key properties of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 360.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46636723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).