2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide

C25H23N3O2S2 — CID 16504045

IUPAC2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C)cc2)c1
InChIInChI=1S/C25H23N3O2S2/c1-17-10-12-18(13-11-17)15-28-24(30)21-8-3-4-9-22(21)27-25(28)32-16-23(29)26-19-6-5-7-20(14-19)31-2/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKeyROOWVUKKXBDCSQ-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.21
Rot. Bonds7

About 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide

2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 16504045) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
PubChem CID16504045
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC Name2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C)cc2)c1
InChIInChI=1S/C25H23N3O2S2/c1-17-10-12-18(13-11-17)15-28-24(30)21-8-3-4-9-22(21)27-25(28)32-16-23(29)26-19-6-5-7-20(14-19)31-2/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKeyROOWVUKKXBDCSQ-UHFFFAOYSA-N
XLogP5.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 7907181
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 53366375
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 46921424
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 55318349
N-(5-chloro-2-pyridinyl)-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16569776
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925274
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 2609124
N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860855

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide (CID 16504045) is 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C)cc2)c1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is ROOWVUKKXBDCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-17-10-12-18(13-11-17)15-28-24(30)21-8-3-4-9-22(21)27-25(28)32-16-23(29)26-19-6-5-7-20(14-19)31-2/h3-14H,15-16H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 461.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 16504045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).