2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide

C26H21ClN6O2S — CID 169409753

IUPAC2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(Cn1cc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)nn1)Nc1cccc(Cl)c1
InChIInChI=1S/C26H21ClN6O2S/c27-19-9-6-10-20(13-19)28-24(34)16-32-15-21(30-31-32)17-36-26-29-23-12-5-4-11-22(23)25(35)33(26)14-18-7-2-1-3-8-18/h1-13,15H,14,16-17H2,(H,28,34)
InChIKeySBKJSLHEDUKNBJ-UHFFFAOYSA-N
MW517.01 g/mol
LogP4.62
Rot. Bonds8

About 2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide

2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 169409753) has the molecular formula C26H21ClN6O2S and a molecular weight of 517.01 g/mol. Its IUPAC name is 2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide
PubChem CID169409753
Molecular FormulaC26H21ClN6O2S
Molecular Weight517.01 g/mol
Exact Mass516.11
IUPAC Name2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide
SMILESO=C(Cn1cc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)nn1)Nc1cccc(Cl)c1
InChIInChI=1S/C26H21ClN6O2S/c27-19-9-6-10-20(13-19)28-24(34)16-32-15-21(30-31-32)17-36-26-29-23-12-5-4-11-22(23)25(35)33(26)14-18-7-2-1-3-8-18/h1-13,15H,14,16-17H2,(H,28,34)
InChIKeySBKJSLHEDUKNBJ-UHFFFAOYSA-N
XLogP4.62
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.01
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925198
N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide
CID 169409752
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 166600575
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 55318349
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925274
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide (CID 169409753) is 2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide is O=C(Cn1cc(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)nn1)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is SBKJSLHEDUKNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O2S/c27-19-9-6-10-20(13-19)28-24(34)16-32-15-21(30-31-32)17-36-26-29-23-12-5-4-11-22(23)25(35)33(26)14-18-7-2-1-3-8-18/h1-13,15H,14,16-17H2,(H,28,34).
What are the key properties of 2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide?
2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 517.01 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 169409753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).