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

C20H21NO2S — CID 6266149

IUPACN-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C20H21NO2S/c1-3-4-20(23)21-17-10-8-16(9-11-17)19(22)14-7-15-5-12-18(24-2)13-6-15/h5-14H,3-4H2,1-2H3,(H,21,23)/b14-7+
InChIKeyVEFXKVBNRAZUAN-VGOFMYFVSA-N
MW339.46 g/mol
LogP5.04
Rot. Bonds7

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

N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide (PubChem CID 6266149) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide
PubChem CID6266149
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC NameN-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C20H21NO2S/c1-3-4-20(23)21-17-10-8-16(9-11-17)19(22)14-7-15-5-12-18(24-2)13-6-15/h5-14H,3-4H2,1-2H3,(H,21,23)/b14-7+
InChIKeyVEFXKVBNRAZUAN-VGOFMYFVSA-N
XLogP5.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide?
The IUPAC name of N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide (CID 6266149) is N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1.
What is the InChIKey of N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide?
The InChIKey is VEFXKVBNRAZUAN-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-3-4-20(23)21-17-10-8-16(9-11-17)19(22)14-7-15-5-12-18(24-2)13-6-15/h5-14H,3-4H2,1-2H3,(H,21,23)/b14-7+.
What are the key properties of N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide?
N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide has a molecular weight of 339.46 g/mol, XLogP of 5.04, 7 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]butanamide is sourced from PubChem (CID 6266149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).