2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C31H30FN5O5S — CID 46369680

About 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 46369680) has the molecular formula C31H30FN5O5S and a molecular weight of 603.68 g/mol. Its IUPAC name is 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 46369680
• Molecular Formula: C31H30FN5O5S
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.20
• IUPAC Name: 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1OC
• InChI: InChI=1S/C31H30FN5O5S/c1-41-25-12-9-19(15-26(25)42-2)13-14-33-28(39)18-43-31-36-23-6-4-3-5-22(23)29-35-24(30(40)37(29)31)16-27(38)34-17-20-7-10-21(32)11-8-20/h3-12,15,24H,13-14,16-18H2,1-2H3,(H,33,39)(H,34,38)
• InChIKey: WJNJQDUBWWFIPN-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 46369680) is 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1OC.

What is the InChIKey of 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The InChIKey is WJNJQDUBWWFIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O5S/c1-41-25-12-9-19(15-26(25)42-2)13-14-33-28(39)18-43-31-36-23-6-4-3-5-22(23)29-35-24(30(40)37(29)31)16-27(38)34-17-20-7-10-21(32)11-8-20/h3-12,15,24H,13-14,16-18H2,1-2H3,(H,33,39)(H,34,38).

What are the key properties of 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?

2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 603.68 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 46369680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).