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

C23H18FN3O2S2 — CID 162425806

IUPAC6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one
SMILESCc1nc(-c2ccc(C3N(C)c4ccc(F)cc4C(=O)N3c3ccc(O)cc3)s2)cs1
InChIInChI=1S/C23H18FN3O2S2/c1-13-25-18(12-30-13)20-9-10-21(31-20)22-26(2)19-8-3-14(24)11-17(19)23(29)27(22)15-4-6-16(28)7-5-15/h3-12,22,28H,1-2H3
InChIKeyAUSQXYCWACRCDL-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.82
Rot. Bonds3

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

6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one (PubChem CID 162425806) has the molecular formula C23H18FN3O2S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one
PubChem CID162425806
Molecular FormulaC23H18FN3O2S2
Molecular Weight451.55 g/mol
Exact Mass451.08
IUPAC Name6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one
SMILESCc1nc(-c2ccc(C3N(C)c4ccc(F)cc4C(=O)N3c3ccc(O)cc3)s2)cs1
InChIInChI=1S/C23H18FN3O2S2/c1-13-25-18(12-30-13)20-9-10-21(31-20)22-26(2)19-8-3-14(24)11-17(19)23(29)27(22)15-4-6-16(28)7-5-15/h3-12,22,28H,1-2H3
InChIKeyAUSQXYCWACRCDL-UHFFFAOYSA-N
XLogP5.82
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one?
The IUPAC name of 6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one (CID 162425806) is 6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one is Cc1nc(-c2ccc(C3N(C)c4ccc(F)cc4C(=O)N3c3ccc(O)cc3)s2)cs1.
What is the InChIKey of 6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one?
The InChIKey is AUSQXYCWACRCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S2/c1-13-25-18(12-30-13)20-9-10-21(31-20)22-26(2)19-8-3-14(24)11-17(19)23(29)27(22)15-4-6-16(28)7-5-15/h3-12,22,28H,1-2H3.
What are the key properties of 6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one?
6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one has a molecular weight of 451.55 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4-hydroxyphenyl)-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2H-quinazolin-4-one is sourced from PubChem (CID 162425806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).