2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid

C23H23N5O3S — CID 22609296

IUPAC2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid
SMILESCc1ccc2c(c1)c(=O)n(Cc1ccc(CC(=O)O)cc1)c1nnc(N3CCSCC3)n21
InChIInChI=1S/C23H23N5O3S/c1-15-2-7-19-18(12-15)21(31)27(14-17-5-3-16(4-6-17)13-20(29)30)23-25-24-22(28(19)23)26-8-10-32-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,29,30)
InChIKeyVFVZWSMESUDNQX-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.58
Rot. Bonds5

About 2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid

2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid (PubChem CID 22609296) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid
PubChem CID22609296
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid
SMILESCc1ccc2c(c1)c(=O)n(Cc1ccc(CC(=O)O)cc1)c1nnc(N3CCSCC3)n21
InChIInChI=1S/C23H23N5O3S/c1-15-2-7-19-18(12-15)21(31)27(14-17-5-3-16(4-6-17)13-20(29)30)23-25-24-22(28(19)23)26-8-10-32-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,29,30)
InChIKeyVFVZWSMESUDNQX-UHFFFAOYSA-N
XLogP2.58
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid (CID 22609296) is 2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid is Cc1ccc2c(c1)c(=O)n(Cc1ccc(CC(=O)O)cc1)c1nnc(N3CCSCC3)n21.
What is the InChIKey of 2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid?
The InChIKey is VFVZWSMESUDNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-15-2-7-19-18(12-15)21(31)27(14-17-5-3-16(4-6-17)13-20(29)30)23-25-24-22(28(19)23)26-8-10-32-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,29,30).
What are the key properties of 2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid?
2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid has a molecular weight of 449.54 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-methyl-5-oxo-1-thiomorpholin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 22609296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).