6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one

C18H18ClFN4OS — CID 155747904

IUPAC6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one
SMILESCCCSNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2C)c1Cl
InChIInChI=1S/C18H18ClFN4OS/c1-3-8-26-24-14-5-4-11(20)17(16(14)19)23-12-6-7-13-15(10(12)2)18(25)22-9-21-13/h4-7,9,23-24H,3,8H2,1-2H3,(H,21,22,25)
InChIKeyITDIGGVKWUPKLU-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.24
Rot. Bonds6

About 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one

6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one (PubChem CID 155747904) has the molecular formula C18H18ClFN4OS and a molecular weight of 392.89 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one
PubChem CID155747904
Molecular FormulaC18H18ClFN4OS
Molecular Weight392.89 g/mol
Exact Mass392.09
IUPAC Name6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one
SMILESCCCSNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2C)c1Cl
InChIInChI=1S/C18H18ClFN4OS/c1-3-8-26-24-14-5-4-11(20)17(16(14)19)23-12-6-7-13-15(10(12)2)18(25)22-9-21-13/h4-7,9,23-24H,3,8H2,1-2H3,(H,21,22,25)
InChIKeyITDIGGVKWUPKLU-UHFFFAOYSA-N
XLogP5.24
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one (CID 155747904) is 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one is CCCSNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2C)c1Cl.
What is the InChIKey of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one?
The InChIKey is ITDIGGVKWUPKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4OS/c1-3-8-26-24-14-5-4-11(20)17(16(14)19)23-12-6-7-13-15(10(12)2)18(25)22-9-21-13/h4-7,9,23-24H,3,8H2,1-2H3,(H,21,22,25).
What are the key properties of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one?
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one has a molecular weight of 392.89 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 155747904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).