methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate

C26H22FN3O3S — CID 1136300

IUPACmethyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)c2c1
InChIInChI=1S/C26H22FN3O3S/c1-3-16-4-13-22-21(14-16)25(30-24(29-22)17-5-9-19(27)10-6-17)34-15-23(31)28-20-11-7-18(8-12-20)26(32)33-2/h4-14H,3,15H2,1-2H3,(H,28,31)
InChIKeyQIIZRXXRLZJYAY-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.52
Rot. Bonds7

About methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1136300) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID1136300
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Namemethyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)c2c1
InChIInChI=1S/C26H22FN3O3S/c1-3-16-4-13-22-21(14-16)25(30-24(29-22)17-5-9-19(27)10-6-17)34-15-23(31)28-20-11-7-18(8-12-20)26(32)33-2/h4-14H,3,15H2,1-2H3,(H,28,31)
InChIKeyQIIZRXXRLZJYAY-UHFFFAOYSA-N
XLogP5.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
CID 3166672
N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
CID 3184944
N-cyclopropyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
CID 1459866
2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 1459615
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 1129852
N-(3-chloro-4-methylphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3136401
2-[2-(4-fluorophenyl)-6-methylquinazolin-4-yl]sulfanyl-N-propylacetamide
CID 3226769
2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 46934535
4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline
CID 3166693
2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3137509
2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 3166978
methyl 3-[[2-[6-ethyl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]quinazolin-4-yl]sulfanylacetyl]amino]benzoate
CID 143900916

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate (CID 1136300) is methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate is CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)c2c1.
What is the InChIKey of methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is QIIZRXXRLZJYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c1-3-16-4-13-22-21(14-16)25(30-24(29-22)17-5-9-19(27)10-6-17)34-15-23(31)28-20-11-7-18(8-12-20)26(32)33-2/h4-14H,3,15H2,1-2H3,(H,28,31).
What are the key properties of methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 475.55 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1136300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).