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

C41H40F4N6O5S2 — CID 11585957

About N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 11585957) has the molecular formula C41H40F4N6O5S2 and a molecular weight of 836.93 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 11585957
• Molecular Formula: C41H40F4N6O5S2
• Molecular Weight: 836.93 g/mol
• Exact Mass: 836.24
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccccn4)s3)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C41H40F4N6O5S2/c1-4-56-29-15-13-28(14-16-29)51-39(48-33-10-6-5-9-30(33)40(51)53)35(20-22-47-58(54,55)38-19-18-36(57-38)34-11-7-8-21-46-34)50(24-23-49(2)3)37(52)26-27-12-17-31(32(42)25-27)41(43,44)45/h5-19,21,25,35,47H,4,20,22-24,26H2,1-3H3
• InChIKey: GDHOAFGYNXOLDC-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.93
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 11585957) is N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3ccc(-c4ccccn4)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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is GDHOAFGYNXOLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F4N6O5S2/c1-4-56-29-15-13-28(14-16-29)51-39(48-33-10-6-5-9-30(33)40(51)53)35(20-22-47-58(54,55)38-19-18-36(57-38)34-11-7-8-21-46-34)50(24-23-49(2)3)37(52)26-27-12-17-31(32(42)25-27)41(43,44)45/h5-19,21,25,35,47H,4,20,22-24,26H2,1-3H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 836.93 g/mol, XLogP of 7.11, 16 rotatable bonds, 1 hydrogen bond donors, and 10 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-pyridin-2-ylthiophen-2-yl)sulfonylamino]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 11585957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).