N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C33H28F4N4O2S — CID 11664481

IUPACN-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3cccc(C(F)(F)F)c3F)nc3ccccc3c2=S)cc1
InChIInChI=1S/C33H28F4N4O2S/c1-3-43-25-15-13-24(14-16-25)41-31(39-28-12-5-4-10-26(28)32(41)44)21(2)40(20-22-8-7-17-38-19-22)29(42)18-23-9-6-11-27(30(23)34)33(35,36)37/h4-17,19,21H,3,18,20H2,1-2H3
InChIKeySLFSRWHDCXSTHS-UHFFFAOYSA-N
MW620.67 g/mol
LogP8.04
Rot. Bonds9

About N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 11664481) has the molecular formula C33H28F4N4O2S and a molecular weight of 620.67 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID11664481
Molecular FormulaC33H28F4N4O2S
Molecular Weight620.67 g/mol
Exact Mass620.19
IUPAC NameN-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3cccc(C(F)(F)F)c3F)nc3ccccc3c2=S)cc1
InChIInChI=1S/C33H28F4N4O2S/c1-3-43-25-15-13-24(14-16-25)41-31(39-28-12-5-4-10-26(28)32(41)44)21(2)40(20-22-8-7-17-38-19-22)29(42)18-23-9-6-11-27(30(23)34)33(35,36)37/h4-17,19,21H,3,18,20H2,1-2H3
InChIKeySLFSRWHDCXSTHS-UHFFFAOYSA-N
XLogP8.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 11664481) is N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3cccc(C(F)(F)F)c3F)nc3ccccc3c2=S)cc1.
What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is SLFSRWHDCXSTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N4O2S/c1-3-43-25-15-13-24(14-16-25)41-31(39-28-12-5-4-10-26(28)32(41)44)21(2)40(20-22-8-7-17-38-19-22)29(42)18-23-9-6-11-27(30(23)34)33(35,36)37/h4-17,19,21H,3,18,20H2,1-2H3.
What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 620.67 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 11664481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).