7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one

C17H18FN3O2S — CID 146236624

IUPAC7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one
SMILESCNCC[C@@H](Oc1cc(F)cc2ncn(C)c(=O)c12)c1cccs1
InChIInChI=1S/C17H18FN3O2S/c1-19-6-5-13(15-4-3-7-24-15)23-14-9-11(18)8-12-16(14)17(22)21(2)10-20-12/h3-4,7-10,13,19H,5-6H2,1-2H3/t13-/m1/s1
InChIKeyDJKVPISECVOVDK-CYBMUJFWSA-N
MW347.42 g/mol
LogP2.86
Rot. Bonds6

About 7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one

7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one (PubChem CID 146236624) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one
PubChem CID146236624
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one
SMILESCNCC[C@@H](Oc1cc(F)cc2ncn(C)c(=O)c12)c1cccs1
InChIInChI=1S/C17H18FN3O2S/c1-19-6-5-13(15-4-3-7-24-15)23-14-9-11(18)8-12-16(14)17(22)21(2)10-20-12/h3-4,7-10,13,19H,5-6H2,1-2H3/t13-/m1/s1
InChIKeyDJKVPISECVOVDK-CYBMUJFWSA-N
XLogP2.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one?
The IUPAC name of 7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one (CID 146236624) is 7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one.
What is the SMILES notation for 7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one?
The canonical SMILES for 7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one is CNCC[C@@H](Oc1cc(F)cc2ncn(C)c(=O)c12)c1cccs1.
What is the InChIKey of 7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one?
The InChIKey is DJKVPISECVOVDK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-19-6-5-13(15-4-3-7-24-15)23-14-9-11(18)8-12-16(14)17(22)21(2)10-20-12/h3-4,7-10,13,19H,5-6H2,1-2H3/t13-/m1/s1.
What are the key properties of 7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one?
7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one has a molecular weight of 347.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-5-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]quinazolin-4-one is sourced from PubChem (CID 146236624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).