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-(2-morpholin-4-ylethyl)acetamide

C43H42F4N6O6S2 — CID 11686595

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-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)acetamide (PubChem CID 11686595) has the molecular formula C43H42F4N6O6S2 and a molecular weight of 878.97 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-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 11686595
• Molecular Formula: C43H42F4N6O6S2
• Molecular Weight: 878.97 g/mol
• Exact Mass: 878.25
• 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-(2-morpholin-4-ylethyl)acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccccn4)s3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C43H42F4N6O6S2/c1-2-59-31-13-11-30(12-14-31)53-41(50-35-8-4-3-7-32(35)42(53)55)37(18-20-49-61(56,57)40-17-16-38(60-40)36-9-5-6-19-48-36)52(22-21-51-23-25-58-26-24-51)39(54)28-29-10-15-33(34(44)27-29)43(45,46)47/h3-17,19,27,37,49H,2,18,20-26,28H2,1H3
• InChIKey: KZNIJBQYEYABPV-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.97
LogP ≤ 5	6.88
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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)acetamide (CID 11686595) 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-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccccn4)s3)N(CCN3CCOCC3)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-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is KZNIJBQYEYABPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F4N6O6S2/c1-2-59-31-13-11-30(12-14-31)53-41(50-35-8-4-3-7-32(35)42(53)55)37(18-20-49-61(56,57)40-17-16-38(60-40)36-9-5-6-19-48-36)52(22-21-51-23-25-58-26-24-51)39(54)28-29-10-15-33(34(44)27-29)43(45,46)47/h3-17,19,27,37,49H,2,18,20-26,28H2,1H3.

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-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 878.97 g/mol, XLogP of 6.88, 16 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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 11686595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).