N-[2-(dimethylamino)ethyl]-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]acetamide

C40H40F4N6O5S3 — CID 11498820

About N-[2-(dimethylamino)ethyl]-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]acetamide

N-[2-(dimethylamino)ethyl]-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]acetamide (PubChem CID 11498820) has the molecular formula C40H40F4N6O5S3 and a molecular weight of 856.99 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-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]acetamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-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]acetamide
• PubChem CID: 11498820
• Molecular Formula: C40H40F4N6O5S3
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.22
• IUPAC Name: N-[2-(dimethylamino)ethyl]-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]acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4csc(C)n4)s3)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C40H40F4N6O5S3/c1-5-55-28-13-11-27(12-14-28)50-38(47-32-9-7-6-8-29(32)39(50)52)34(18-19-45-58(53,54)37-17-16-35(57-37)33-24-56-25(2)46-33)49(21-20-48(3)4)36(51)23-26-10-15-30(31(41)22-26)40(42,43)44/h6-17,22,24,34,45H,5,18-21,23H2,1-4H3
• InChIKey: QJKPTEUSTKLDFQ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-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]acetamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-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]acetamide (CID 11498820) is N-[2-(dimethylamino)ethyl]-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]acetamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-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]acetamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-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]acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4csc(C)n4)s3)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-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]acetamide?

The InChIKey is QJKPTEUSTKLDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F4N6O5S3/c1-5-55-28-13-11-27(12-14-28)50-38(47-32-9-7-6-8-29(32)39(50)52)34(18-19-45-58(53,54)37-17-16-35(57-37)33-24-56-25(2)46-33)49(21-20-48(3)4)36(51)23-26-10-15-30(31(41)22-26)40(42,43)44/h6-17,22,24,34,45H,5,18-21,23H2,1-4H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-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]acetamide?

N-[2-(dimethylamino)ethyl]-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]acetamide has a molecular weight of 856.99 g/mol, XLogP of 7.48, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-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]acetamide is sourced from PubChem (CID 11498820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).