3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide

C32H27NO2S — CID 132512480

IUPAC3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide
SMILESCOc1ccc(C(C#Cc2ccccc2)C(C(=O)c2ccc(C)cc2)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C32H27NO2S/c1-23-13-16-26(17-14-23)31(34)30(32(36)33-27-11-7-4-8-12-27)29(22-15-24-9-5-3-6-10-24)25-18-20-28(35-2)21-19-25/h3-14,16-21,29-30H,1-2H3,(H,33,36)
InChIKeyYKERCAYDJNAKPQ-UHFFFAOYSA-N
MW489.64 g/mol
LogP7.08
Rot. Bonds7

About 3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide

3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide (PubChem CID 132512480) has the molecular formula C32H27NO2S and a molecular weight of 489.64 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide
PubChem CID132512480
Molecular FormulaC32H27NO2S
Molecular Weight489.64 g/mol
Exact Mass489.18
IUPAC Name3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide
SMILESCOc1ccc(C(C#Cc2ccccc2)C(C(=O)c2ccc(C)cc2)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C32H27NO2S/c1-23-13-16-26(17-14-23)31(34)30(32(36)33-27-11-7-4-8-12-27)29(22-15-24-9-5-3-6-10-24)25-18-20-28(35-2)21-19-25/h3-14,16-21,29-30H,1-2H3,(H,33,36)
InChIKeyYKERCAYDJNAKPQ-UHFFFAOYSA-N
XLogP7.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione
CID 102389634
1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione
CID 3124431
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
4-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 26174053
3-(4-methoxyanilino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 4672353
(E)-2-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenylprop-2-enamide
CID 175523541
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 145128070
methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate
CID 102149335
N-benzyl-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-4-methylbenzamide
CID 46045788
(2R,3S)-2-benzyl-3-(4-methoxyphenyl)-5-phenylpent-4-yn-1-ol
CID 56834337

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide (CID 132512480) is 3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide is COc1ccc(C(C#Cc2ccccc2)C(C(=O)c2ccc(C)cc2)C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide?
The InChIKey is YKERCAYDJNAKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO2S/c1-23-13-16-26(17-14-23)31(34)30(32(36)33-27-11-7-4-8-12-27)29(22-15-24-9-5-3-6-10-24)25-18-20-28(35-2)21-19-25/h3-14,16-21,29-30H,1-2H3,(H,33,36).
What are the key properties of 3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide?
3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide has a molecular weight of 489.64 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide is sourced from PubChem (CID 132512480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).