2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide

C24H20ClN3O3S — CID 1287316

IUPAC2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O3S/c1-2-31-21-10-6-5-9-20(21)26-22(29)15-32-24-27-19-8-4-3-7-18(19)23(30)28(24)17-13-11-16(25)12-14-17/h3-14H,2,15H2,1H3,(H,26,29)
InChIKeyWYAHOEIKLMWVDR-UHFFFAOYSA-N
MW465.96 g/mol
LogP5.17
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide (PubChem CID 1287316) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide
PubChem CID1287316
Molecular FormulaC24H20ClN3O3S
Molecular Weight465.96 g/mol
Exact Mass465.09
IUPAC Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O3S/c1-2-31-21-10-6-5-9-20(21)26-22(29)15-32-24-27-19-8-4-3-7-18(19)23(30)28(24)17-13-11-16(25)12-14-17/h3-14H,2,15H2,1H3,(H,26,29)
InChIKeyWYAHOEIKLMWVDR-UHFFFAOYSA-N
XLogP5.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide (CID 1287316) is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide?
The InChIKey is WYAHOEIKLMWVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-2-31-21-10-6-5-9-20(21)26-22(29)15-32-24-27-19-8-4-3-7-18(19)23(30)28(24)17-13-11-16(25)12-14-17/h3-14H,2,15H2,1H3,(H,26,29).
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide?
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide has a molecular weight of 465.96 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 1287316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).