N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C41H34F4N6O6S2 — CID 11607530

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 11607530) has the molecular formula C41H34F4N6O6S2 and a molecular weight of 846.89 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]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-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 11607530
• Molecular Formula: C41H34F4N6O6S2
• Molecular Weight: 846.89 g/mol
• Exact Mass: 846.19
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccon4)s3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C41H34F4N6O6S2/c1-2-56-29-12-10-28(11-13-29)51-39(48-33-8-4-3-7-30(33)40(51)53)35(17-20-47-59(54,55)38-16-15-36(58-38)34-18-21-57-49-34)50(25-27-6-5-19-46-24-27)37(52)23-26-9-14-31(32(42)22-26)41(43,44)45/h3-16,18-19,21-22,24,35,47H,2,17,20,23,25H2,1H3
• InChIKey: DBTIKYGOBNMQTR-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 149.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.89
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]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-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 11607530) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]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-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]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-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccon4)s3)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-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is DBTIKYGOBNMQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F4N6O6S2/c1-2-56-29-12-10-28(11-13-29)51-39(48-33-8-4-3-7-30(33)40(51)53)35(17-20-47-59(54,55)38-16-15-36(58-38)34-18-21-57-49-34)50(25-27-6-5-19-46-24-27)37(52)23-26-9-14-31(32(42)22-26)41(43,44)45/h3-16,18-19,21-22,24,35,47H,2,17,20,23,25H2,1H3.

What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 846.89 g/mol, XLogP of 7.74, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 11607530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).