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

C22H26ClFN4O2S — CID 155747903

IUPAC6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane
SMILESC1CCOC1.CCCSNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2C)c1Cl
InChIInChI=1S/C18H18ClFN4OS.C4H8O/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;1-2-4-5-3-1/h4-7,9,23-24H,3,8H2,1-2H3,(H,21,22,25);1-4H2
InChIKeyRWNPFBTXOGHYMQ-UHFFFAOYSA-N
MW464.99 g/mol
LogP6.03
Rot. Bonds6

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

6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane (PubChem CID 155747903) has the molecular formula C22H26ClFN4O2S and a molecular weight of 464.99 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane.

Molecular Properties

Compound Name6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane
PubChem CID155747903
Molecular FormulaC22H26ClFN4O2S
Molecular Weight464.99 g/mol
Exact Mass464.14
IUPAC Name6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane
SMILESC1CCOC1.CCCSNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2C)c1Cl
InChIInChI=1S/C18H18ClFN4OS.C4H8O/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;1-2-4-5-3-1/h4-7,9,23-24H,3,8H2,1-2H3,(H,21,22,25);1-4H2
InChIKeyRWNPFBTXOGHYMQ-UHFFFAOYSA-N
XLogP6.03
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;oxolane?
The IUPAC name of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane (CID 155747903) is 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane.
What is the SMILES notation for 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane?
The canonical SMILES for 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane is C1CCOC1.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;oxolane?
The InChIKey is RWNPFBTXOGHYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4OS.C4H8O/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;1-2-4-5-3-1/h4-7,9,23-24H,3,8H2,1-2H3,(H,21,22,25);1-4H2.
What are the key properties of 6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane?
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane has a molecular weight of 464.99 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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;oxolane is sourced from PubChem (CID 155747903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).