2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide

C33H39Cl2N5O5S — CID 58601600

About 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide

2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide (PubChem CID 58601600) has the molecular formula C33H39Cl2N5O5S and a molecular weight of 688.68 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide
• PubChem CID: 58601600
• Molecular Formula: C33H39Cl2N5O5S
• Molecular Weight: 688.68 g/mol
• Exact Mass: 687.20
• IUPAC Name: 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(=O)(=O)CC)N(CCN(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C33H39Cl2N5O5S/c1-5-45-25-14-12-24(13-15-25)40-32(37-29-10-8-7-9-26(29)33(40)42)30(17-18-36-46(43,44)6-2)39(20-19-38(3)4)31(41)22-23-11-16-27(34)28(35)21-23/h7-16,21,30,36H,5-6,17-20,22H2,1-4H3
• InChIKey: YAOUSVIKAWPCIY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide?

The IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide (CID 58601600) is 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide?

The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)CC)N(CCN(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide?

The InChIKey is YAOUSVIKAWPCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N5O5S/c1-5-45-25-14-12-24(13-15-25)40-32(37-29-10-8-7-9-26(29)33(40)42)30(17-18-36-46(43,44)6-2)39(20-19-38(3)4)31(41)22-23-11-16-27(34)28(35)21-23/h7-16,21,30,36H,5-6,17-20,22H2,1-4H3.

What are the key properties of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide?

2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide has a molecular weight of 688.68 g/mol, XLogP of 5.09, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(ethylsulfonylamino)propyl]acetamide is sourced from PubChem (CID 58601600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).