N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide

C23H21NO3S — CID 8813379

IUPACN-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide
SMILESCc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccccc3C)cc2)s1
InChIInChI=1S/C23H21NO3S/c1-16-5-3-4-6-21(16)24-23(26)15-27-19-10-8-18(9-11-19)22(25)14-13-20-12-7-17(2)28-20/h3-14H,15H2,1-2H3,(H,24,26)/b14-13+
InChIKeyPRZYJJBMNJFPLD-BUHFOSPRSA-N
MW391.49 g/mol
LogP5.28
Rot. Bonds7

About N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide

N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide (PubChem CID 8813379) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide
PubChem CID8813379
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC NameN-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide
SMILESCc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccccc3C)cc2)s1
InChIInChI=1S/C23H21NO3S/c1-16-5-3-4-6-21(16)24-23(26)15-27-19-10-8-18(9-11-19)22(25)14-13-20-12-7-17(2)28-20/h3-14H,15H2,1-2H3,(H,24,26)/b14-13+
InChIKeyPRZYJJBMNJFPLD-BUHFOSPRSA-N
XLogP5.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)-N-(2-methylphenyl)acetamide
CID 836156
N,N-diethyl-4-[2-(2-methylanilino)-2-oxoethoxy]benzamide
CID 18837658
2-[4-(hydroxymethyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 28561557
2-(9H-carbazol-2-yloxy)-N-(2-methylphenyl)acetamide
CID 17493998
[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678252
N-(2-methylphenyl)-2-[4-(2-nitroethenyl)phenoxy]acetamide
CID 171131661
N-(2,5-dichlorophenyl)-4-[2-(2-methylanilino)-2-oxoethoxy]benzamide
CID 1179092
N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243
N-(2-methylphenyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1188045
4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile
CID 3813825
4-methoxy-N-[(E)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126012880
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide (CID 8813379) is N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide is Cc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccccc3C)cc2)s1.
What is the InChIKey of N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide?
The InChIKey is PRZYJJBMNJFPLD-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-16-5-3-4-6-21(16)24-23(26)15-27-19-10-8-18(9-11-19)22(25)14-13-20-12-7-17(2)28-20/h3-14H,15H2,1-2H3,(H,24,26)/b14-13+.
What are the key properties of N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide?
N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide has a molecular weight of 391.49 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenoxy]acetamide is sourced from PubChem (CID 8813379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).