N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

C42H42F4N6O6S3 — CID 11722072

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-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-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 11722072) has the molecular formula C42H42F4N6O6S3 and a molecular weight of 899.03 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-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-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 11722072
• Molecular Formula: C42H42F4N6O6S3
• Molecular Weight: 899.03 g/mol
• Exact Mass: 898.23
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4csc(C)n4)s3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C42H42F4N6O6S3/c1-3-58-30-11-9-29(10-12-30)52-40(49-34-7-5-4-6-31(34)41(52)54)36(16-17-47-61(55,56)39-15-14-37(60-39)35-26-59-27(2)48-35)51(19-18-50-20-22-57-23-21-50)38(53)25-28-8-13-32(33(43)24-28)42(44,45)46/h4-15,24,26,36,47H,3,16-23,25H2,1-2H3
• InChIKey: HUXYCJZVCCFIOR-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.03
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-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-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 11722072) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-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-(2-methyl-1,3-thiazol-4-yl)thiophen-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-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4csc(C)n4)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-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is HUXYCJZVCCFIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F4N6O6S3/c1-3-58-30-11-9-29(10-12-30)52-40(49-34-7-5-4-6-31(34)41(52)54)36(16-17-47-61(55,56)39-15-14-37(60-39)35-26-59-27(2)48-35)51(19-18-50-20-22-57-23-21-50)38(53)25-28-8-13-32(33(43)24-28)42(44,45)46/h4-15,24,26,36,47H,3,16-23,25H2,1-2H3.

What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-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-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 899.03 g/mol, XLogP of 7.25, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 11722072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).