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

C22H13Cl4N3O2S — CID 2432266

IUPAC2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C22H13Cl4N3O2S/c23-13-6-2-4-8-19(13)29-21(31)12-5-1-3-7-17(12)28-22(29)32-11-20(30)27-18-10-15(25)14(24)9-16(18)26/h1-10H,11H2,(H,27,30)
InChIKeyRAXDTPZNSUJEOJ-UHFFFAOYSA-N
MW525.24 g/mol
LogP6.73
Rot. Bonds5

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

2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 2432266) has the molecular formula C22H13Cl4N3O2S and a molecular weight of 525.24 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID2432266
Molecular FormulaC22H13Cl4N3O2S
Molecular Weight525.24 g/mol
Exact Mass522.95
IUPAC Name2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C22H13Cl4N3O2S/c23-13-6-2-4-8-19(13)29-21(31)12-5-1-3-7-17(12)28-22(29)32-11-20(30)27-18-10-15(25)14(24)9-16(18)26/h1-10H,11H2,(H,27,30)
InChIKeyRAXDTPZNSUJEOJ-UHFFFAOYSA-N
XLogP6.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.24
LogP ≤ 56.73
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-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide (CID 2432266) is 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is RAXDTPZNSUJEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl4N3O2S/c23-13-6-2-4-8-19(13)29-21(31)12-5-1-3-7-17(12)28-22(29)32-11-20(30)27-18-10-15(25)14(24)9-16(18)26/h1-10H,11H2,(H,27,30).
What are the key properties of 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 525.24 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 2432266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).