N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide

C25H24FN3O2S — CID 55576408

IUPACN-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
SMILESCCCCc1ccc(C(NC(=O)Cn2cnc3ccc(F)cc3c2=O)c2cccs2)cc1
InChIInChI=1S/C25H24FN3O2S/c1-2-3-5-17-7-9-18(10-8-17)24(22-6-4-13-32-22)28-23(30)15-29-16-27-21-12-11-19(26)14-20(21)25(29)31/h4,6-14,16,24H,2-3,5,15H2,1H3,(H,28,30)
InChIKeyFYSNCGACEFBJIO-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.85
Rot. Bonds8

About N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide

N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 55576408) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
PubChem CID55576408
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC NameN-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
SMILESCCCCc1ccc(C(NC(=O)Cn2cnc3ccc(F)cc3c2=O)c2cccs2)cc1
InChIInChI=1S/C25H24FN3O2S/c1-2-3-5-17-7-9-18(10-8-17)24(22-6-4-13-32-22)28-23(30)15-29-16-27-21-12-11-19(26)14-20(21)25(29)31/h4,6-14,16,24H,2-3,5,15H2,1H3,(H,28,30)
InChIKeyFYSNCGACEFBJIO-UHFFFAOYSA-N
XLogP4.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-fluoro-4-oxoquinazolin-3-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 24520776
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8565341
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 42952638
2-(7-fluoro-4-oxoquinazolin-3-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 40743912
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1-phenylethyl)acetamide
CID 46585768
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-pentylacetamide
CID 46585809
N-(2-ethylhexyl)-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 46581687
N-[1-(3-bromophenyl)ethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 55577613
N-(3-ethylphenyl)-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 46583999
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]acetamide
CID 31589860
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 46581294
N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 18275719

Frequently Asked Questions

What is the IUPAC name of N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide (CID 55576408) is N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide is CCCCc1ccc(C(NC(=O)Cn2cnc3ccc(F)cc3c2=O)c2cccs2)cc1.
What is the InChIKey of N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is FYSNCGACEFBJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-2-3-5-17-7-9-18(10-8-17)24(22-6-4-13-32-22)28-23(30)15-29-16-27-21-12-11-19(26)14-20(21)25(29)31/h4,6-14,16,24H,2-3,5,15H2,1H3,(H,28,30).
What are the key properties of N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide?
N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 449.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 55576408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).