2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone

C24H21N3O3S — CID 4301496

IUPAC2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone
SMILESCOc1cc(Nc2nc(SCC(=O)c3ccccc3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C24H21N3O3S/c1-29-18-12-17(13-19(14-18)30-2)25-23-20-10-6-7-11-21(20)26-24(27-23)31-15-22(28)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,25,26,27)
InChIKeyJZAUITOIBBJUOF-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.37
Rot. Bonds8

About 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone

2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone (PubChem CID 4301496) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone
PubChem CID4301496
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone
SMILESCOc1cc(Nc2nc(SCC(=O)c3ccccc3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C24H21N3O3S/c1-29-18-12-17(13-19(14-18)30-2)25-23-20-10-6-7-11-21(20)26-24(27-23)31-15-22(28)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,25,26,27)
InChIKeyJZAUITOIBBJUOF-UHFFFAOYSA-N
XLogP5.37
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone (CID 4301496) is 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone is COc1cc(Nc2nc(SCC(=O)c3ccccc3)nc3ccccc23)cc(OC)c1.
What is the InChIKey of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is JZAUITOIBBJUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-29-18-12-17(13-19(14-18)30-2)25-23-20-10-6-7-11-21(20)26-24(27-23)31-15-22(28)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone?
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 431.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 4301496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).