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

C25H23NO3S — CID 2926145

IUPAC2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)C=Cc3ccc(SC)cc3)cc2)cc1
InChIInChI=1S/C25H23NO3S/c1-29-22-12-3-19(4-13-22)17-25(28)26-21-10-8-20(9-11-21)24(27)16-7-18-5-14-23(30-2)15-6-18/h3-16H,17H2,1-2H3,(H,26,28)
InChIKeyFHDVMVOJBJYZSG-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.49
Rot. Bonds8

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

2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 2926145) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
PubChem CID2926145
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)C=Cc3ccc(SC)cc3)cc2)cc1
InChIInChI=1S/C25H23NO3S/c1-29-22-12-3-19(4-13-22)17-25(28)26-21-10-8-20(9-11-21)24(27)16-7-18-5-14-23(30-2)15-6-18/h3-16H,17H2,1-2H3,(H,26,28)
InChIKeyFHDVMVOJBJYZSG-UHFFFAOYSA-N
XLogP5.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.49
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

(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide
CID 5102322
N-(4-methoxyphenyl)-2-[2-(4-methylsulfanylanilino)-2-oxoethyl]sulfanylacetamide
CID 27365283
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide
CID 24684576
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
N-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 3119793
N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 2865585

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide (CID 2926145) is 2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide is COc1ccc(CC(=O)Nc2ccc(C(=O)C=Cc3ccc(SC)cc3)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide?
The InChIKey is FHDVMVOJBJYZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-29-22-12-3-19(4-13-22)17-25(28)26-21-10-8-20(9-11-21)24(27)16-7-18-5-14-23(30-2)15-6-18/h3-16H,17H2,1-2H3,(H,26,28).
What are the key properties of 2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide?
2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 2926145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).