2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one

C24H22FN3O2S2 — CID 163528977

IUPAC2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one
SMILESCN1c2ccc(F)cc2C(=O)N(c2ccccc2O)C1c1ccc(C2=CSC(C)(C)N2)s1
InChIInChI=1S/C24H22FN3O2S2/c1-24(2)26-16(13-31-24)20-10-11-21(32-20)22-27(3)17-9-8-14(25)12-15(17)23(30)28(22)18-6-4-5-7-19(18)29/h4-13,22,26,29H,1-3H3
InChIKeyDRGRJTRIEPINCR-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.76
Rot. Bonds3

About 2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one

2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one (PubChem CID 163528977) has the molecular formula C24H22FN3O2S2 and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one.

Molecular Properties

Compound Name2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one
PubChem CID163528977
Molecular FormulaC24H22FN3O2S2
Molecular Weight467.59 g/mol
Exact Mass467.11
IUPAC Name2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one
SMILESCN1c2ccc(F)cc2C(=O)N(c2ccccc2O)C1c1ccc(C2=CSC(C)(C)N2)s1
InChIInChI=1S/C24H22FN3O2S2/c1-24(2)26-16(13-31-24)20-10-11-21(32-20)22-27(3)17-9-8-14(25)12-15(17)23(30)28(22)18-6-4-5-7-19(18)29/h4-13,22,26,29H,1-3H3
InChIKeyDRGRJTRIEPINCR-UHFFFAOYSA-N
XLogP5.76
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one?
The IUPAC name of 2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one (CID 163528977) is 2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one.
What is the SMILES notation for 2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one?
The canonical SMILES for 2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one is CN1c2ccc(F)cc2C(=O)N(c2ccccc2O)C1c1ccc(C2=CSC(C)(C)N2)s1.
What is the InChIKey of 2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one?
The InChIKey is DRGRJTRIEPINCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S2/c1-24(2)26-16(13-31-24)20-10-11-21(32-20)22-27(3)17-9-8-14(25)12-15(17)23(30)28(22)18-6-4-5-7-19(18)29/h4-13,22,26,29H,1-3H3.
What are the key properties of 2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one?
2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one has a molecular weight of 467.59 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one is sourced from PubChem (CID 163528977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).