(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide

C17H16ClNO2S — CID 52696409

IUPAC(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C17H16ClNO2S/c1-21-16-9-4-13(18)11-12(16)3-10-17(20)19-14-5-7-15(22-2)8-6-14/h3-11H,1-2H3,(H,19,20)/b10-3+
InChIKeyIVIIPQYUXDXEOI-XCVCLJGOSA-N
MW333.84 g/mol
LogP4.72
Rot. Bonds5

About (E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide

(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 52696409) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID52696409
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Name(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C17H16ClNO2S/c1-21-16-9-4-13(18)11-12(16)3-10-17(20)19-14-5-7-15(22-2)8-6-14/h3-11H,1-2H3,(H,19,20)/b10-3+
InChIKeyIVIIPQYUXDXEOI-XCVCLJGOSA-N
XLogP4.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
(E)-3-(5-chloro-2-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 17341111
(E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172051
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60530203
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 2590710
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947
(E)-3-(3-chloro-4-methoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 51057389

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide (CID 52696409) is (E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide is COc1ccc(Cl)cc1/C=C/C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of (E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is IVIIPQYUXDXEOI-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c1-21-16-9-4-13(18)11-12(16)3-10-17(20)19-14-5-7-15(22-2)8-6-14/h3-11H,1-2H3,(H,19,20)/b10-3+.
What are the key properties of (E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 333.84 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 52696409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).