2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide

C24H18Cl3N3O2S — CID 2365311

IUPAC2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H18Cl3N3O2S/c1-13-7-8-15(9-14(13)2)30-23(32)16-5-3-4-6-20(16)29-24(30)33-12-22(31)28-21-11-18(26)17(25)10-19(21)27/h3-11H,12H2,1-2H3,(H,28,31)
InChIKeySUEBVPIFESZEPX-UHFFFAOYSA-N
MW518.85 g/mol
LogP6.69
Rot. Bonds5

About 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 2365311) has the molecular formula C24H18Cl3N3O2S and a molecular weight of 518.85 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID2365311
Molecular FormulaC24H18Cl3N3O2S
Molecular Weight518.85 g/mol
Exact Mass517.02
IUPAC Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H18Cl3N3O2S/c1-13-7-8-15(9-14(13)2)30-23(32)16-5-3-4-6-20(16)29-24(30)33-12-22(31)28-21-11-18(26)17(25)10-19(21)27/h3-11H,12H2,1-2H3,(H,28,31)
InChIKeySUEBVPIFESZEPX-UHFFFAOYSA-N
XLogP6.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.85
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide (CID 2365311) is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is SUEBVPIFESZEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N3O2S/c1-13-7-8-15(9-14(13)2)30-23(32)16-5-3-4-6-20(16)29-24(30)33-12-22(31)28-21-11-18(26)17(25)10-19(21)27/h3-11H,12H2,1-2H3,(H,28,31).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 518.85 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 2365311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).