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

C43H36F4N6O5S2 — CID 11686556

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 11686556) has the molecular formula C43H36F4N6O5S2 and a molecular weight of 856.92 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 11686556
• Molecular Formula: C43H36F4N6O5S2
• Molecular Weight: 856.92 g/mol
• Exact Mass: 856.21
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccccn4)s3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C43H36F4N6O5S2/c1-2-58-31-15-13-30(14-16-31)53-41(51-35-10-4-3-9-32(35)42(53)55)37(20-23-50-60(56,57)40-19-18-38(59-40)36-11-5-6-22-49-36)52(27-29-8-7-21-48-26-29)39(54)25-28-12-17-33(34(44)24-28)43(45,46)47/h3-19,21-22,24,26,37,50H,2,20,23,25,27H2,1H3
• InChIKey: YVHUSQJQTWWWNT-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 136.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.92
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 11686556) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccccn4)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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is YVHUSQJQTWWWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F4N6O5S2/c1-2-58-31-15-13-30(14-16-31)53-41(51-35-10-4-3-9-32(35)42(53)55)37(20-23-50-60(56,57)40-19-18-38(59-40)36-11-5-6-22-49-36)52(27-29-8-7-21-48-26-29)39(54)25-28-12-17-33(34(44)24-28)43(45,46)47/h3-19,21-22,24,26,37,50H,2,20,23,25,27H2,1H3.

What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 856.92 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 11686556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).