N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide

C18H17NO2S — CID 5336534

IUPACN-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCSc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C18H17NO2S/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+
InChIKeyPKOXXAICRGKARL-LFYBBSHMSA-N
MW311.41 g/mol
LogP4.26
Rot. Bonds5

About N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide

N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 5336534) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
PubChem CID5336534
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC NameN-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCSc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C18H17NO2S/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+
InChIKeyPKOXXAICRGKARL-LFYBBSHMSA-N
XLogP4.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.26
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

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4-Acetamidochalcone
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N-(4-acetylphenyl)-2-sulfanylacetamide
CID 83773639
Stk238931
CID 926198
N-(4-benzoylphenyl)propanamide
CID 221856
N-(4-benzoylphenyl)acetamide
CID 228532
N-(4-acetylphenyl)-2-carbamoylthioacetamide
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N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
N-[2-(methylsulfanyl)phenyl]benzamide
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N-(4-acetylphenyl)-2-fluorobenzamide
CID 761098

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide (CID 5336534) is N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide is CSc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide?
The InChIKey is PKOXXAICRGKARL-LFYBBSHMSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+.
What are the key properties of N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide?
N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 311.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 5336534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).