2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide

C25H22ClN3O2S — CID 55317908

IUPAC2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C25H22ClN3O2S/c1-17(19-11-5-7-13-21(19)26)27-23(30)16-32-25-28-22-14-8-6-12-20(22)24(31)29(25)15-18-9-3-2-4-10-18/h2-14,17H,15-16H2,1H3,(H,27,30)
InChIKeyXCYFMIBTZIYEMI-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.07
Rot. Bonds7

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

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide (PubChem CID 55317908) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide
PubChem CID55317908
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C25H22ClN3O2S/c1-17(19-11-5-7-13-21(19)26)27-23(30)16-32-25-28-22-14-8-6-12-20(22)24(31)29(25)15-18-9-3-2-4-10-18/h2-14,17H,15-16H2,1H3,(H,27,30)
InChIKeyXCYFMIBTZIYEMI-UHFFFAOYSA-N
XLogP5.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
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CID 9407567
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
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2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
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2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2087664
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55366480
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 2609124
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 46672895

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide (CID 55317908) is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide is CC(NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1Cl.
What is the InChIKey of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide?
The InChIKey is XCYFMIBTZIYEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-17(19-11-5-7-13-21(19)26)27-23(30)16-32-25-28-22-14-8-6-12-20(22)24(31)29(25)15-18-9-3-2-4-10-18/h2-14,17H,15-16H2,1H3,(H,27,30).
What are the key properties of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide?
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide has a molecular weight of 463.99 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 55317908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).