N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide

C21H23NOS — CID 144540011

IUPACN-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide
SMILESC=C/C=C(\C)c1ccc(NC(=O)Cc2ccc(SC)cc2)cc1C
InChIInChI=1S/C21H23NOS/c1-5-6-15(2)20-12-9-18(13-16(20)3)22-21(23)14-17-7-10-19(24-4)11-8-17/h5-13H,1,14H2,2-4H3,(H,22,23)/b15-6+
InChIKeyBLQPEAMNHWYXIL-GIDUJCDVSA-N
MW337.49 g/mol
LogP5.49
Rot. Bonds6

About N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide

N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 144540011) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide
PubChem CID144540011
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC NameN-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide
SMILESC=C/C=C(\C)c1ccc(NC(=O)Cc2ccc(SC)cc2)cc1C
InChIInChI=1S/C21H23NOS/c1-5-6-15(2)20-12-9-18(13-16(20)3)22-21(23)14-17-7-10-19(24-4)11-8-17/h5-13H,1,14H2,2-4H3,(H,22,23)/b15-6+
InChIKeyBLQPEAMNHWYXIL-GIDUJCDVSA-N
XLogP5.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide (CID 144540011) is N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide is C=C/C=C(\C)c1ccc(NC(=O)Cc2ccc(SC)cc2)cc1C.
What is the InChIKey of N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is BLQPEAMNHWYXIL-GIDUJCDVSA-N. The full InChI is InChI=1S/C21H23NOS/c1-5-6-15(2)20-12-9-18(13-16(20)3)22-21(23)14-17-7-10-19(24-4)11-8-17/h5-13H,1,14H2,2-4H3,(H,22,23)/b15-6+.
What are the key properties of N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide?
N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 337.49 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[(2E)-penta-2,4-dien-2-yl]phenyl]-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 144540011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).