2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid

C24H24N4O4S — CID 10151782

IUPAC2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid
SMILESCCOc1cc2nc(CC(=O)O)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C24H24N4O4S/c1-4-31-20-10-17-18(11-21(20)32-5-2)27-22(12-23(29)30)28-24(17)26-16-8-6-7-15(9-16)19-13-33-14(3)25-19/h6-11,13H,4-5,12H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyXICSNJBVTZIFOD-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.23
Rot. Bonds9

About 2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid

2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid (PubChem CID 10151782) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid
PubChem CID10151782
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid
SMILESCCOc1cc2nc(CC(=O)O)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C24H24N4O4S/c1-4-31-20-10-17-18(11-21(20)32-5-2)27-22(12-23(29)30)28-24(17)26-16-8-6-7-15(9-16)19-13-33-14(3)25-19/h6-11,13H,4-5,12H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyXICSNJBVTZIFOD-UHFFFAOYSA-N
XLogP5.23
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid?
The IUPAC name of 2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid (CID 10151782) is 2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid.
What is the SMILES notation for 2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid?
The canonical SMILES for 2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid is CCOc1cc2nc(CC(=O)O)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC.
What is the InChIKey of 2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid?
The InChIKey is XICSNJBVTZIFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-4-31-20-10-17-18(11-21(20)32-5-2)27-22(12-23(29)30)28-24(17)26-16-8-6-7-15(9-16)19-13-33-14(3)25-19/h6-11,13H,4-5,12H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid?
2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid has a molecular weight of 464.55 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-diethoxy-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]quinazolin-2-yl]acetic acid is sourced from PubChem (CID 10151782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).