N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C38H33F4N5O5S2 — CID 11707616

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 11707616) has the molecular formula C38H33F4N5O5S2 and a molecular weight of 779.84 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 11707616
• Molecular Formula: C38H33F4N5O5S2
• Molecular Weight: 779.84 g/mol
• Exact Mass: 779.19
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3cccs3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C38H33F4N5O5S2/c1-2-52-28-14-12-27(13-15-28)47-36(45-32-9-4-3-8-29(32)37(47)49)33(17-19-44-54(50,51)35-10-6-20-53-35)46(24-26-7-5-18-43-23-26)34(48)22-25-11-16-30(31(39)21-25)38(40,41)42/h3-16,18,20-21,23,33,44H,2,17,19,22,24H2,1H3
• InChIKey: XJCHSADTMNLBLW-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.84
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 11707616) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3cccs3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is XJCHSADTMNLBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F4N5O5S2/c1-2-52-28-14-12-27(13-15-28)47-36(45-32-9-4-3-8-29(32)37(47)49)33(17-19-44-54(50,51)35-10-6-20-53-35)46(24-26-7-5-18-43-23-26)34(48)22-25-11-16-30(31(39)21-25)38(40,41)42/h3-16,18,20-21,23,33,44H,2,17,19,22,24H2,1H3.

What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 779.84 g/mol, XLogP of 7.08, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 11707616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).