2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone

C22H16ClN3OS — CID 5044878

IUPAC2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3OS/c23-16-12-10-15(11-13-16)20(27)14-28-22-25-19-9-5-4-8-18(19)21(26-22)24-17-6-2-1-3-7-17/h1-13H,14H2,(H,24,25,26)
InChIKeyGYDBUQZDJNTOLI-UHFFFAOYSA-N
MW405.91 g/mol
LogP6.00
Rot. Bonds6

About 2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone

2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone (PubChem CID 5044878) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone
PubChem CID5044878
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3OS/c23-16-12-10-15(11-13-16)20(27)14-28-22-25-19-9-5-4-8-18(19)21(26-22)24-17-6-2-1-3-7-17/h1-13H,14H2,(H,24,25,26)
InChIKeyGYDBUQZDJNTOLI-UHFFFAOYSA-N
XLogP6.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone (CID 5044878) is 2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone is O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone?
The InChIKey is GYDBUQZDJNTOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c23-16-12-10-15(11-13-16)20(27)14-28-22-25-19-9-5-4-8-18(19)21(26-22)24-17-6-2-1-3-7-17/h1-13H,14H2,(H,24,25,26).
What are the key properties of 2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone?
2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone has a molecular weight of 405.91 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 5044878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).