3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one

C34H41N5O4S — CID 139292362

About 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one

3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one (PubChem CID 139292362) has the molecular formula C34H41N5O4S and a molecular weight of 615.80 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one
• PubChem CID: 139292362
• Molecular Formula: C34H41N5O4S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.29
• IUPAC Name: 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one
• SMILES: CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(CNC(C)SC)cc3)CC2)nc2ccccc2c1=O
• InChI: InChI=1S/C34H41N5O4S/c1-5-42-31-13-9-8-12-30(31)39-33(36-29-11-7-6-10-28(29)34(39)41)24(2)37-18-20-38(21-19-37)32(40)23-43-27-16-14-26(15-17-27)22-35-25(3)44-4/h6-17,24-25,35H,5,18-23H2,1-4H3
• InChIKey: HRPCKPDAKFXUJR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one?

The IUPAC name of 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one (CID 139292362) is 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one.

What is the SMILES notation for 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one?

The canonical SMILES for 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one is CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(CNC(C)SC)cc3)CC2)nc2ccccc2c1=O.

What is the InChIKey of 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one?

The InChIKey is HRPCKPDAKFXUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4S/c1-5-42-31-13-9-8-12-30(31)39-33(36-29-11-7-6-10-28(29)34(39)41)24(2)37-18-20-38(21-19-37)32(40)23-43-27-16-14-26(15-17-27)22-35-25(3)44-4/h6-17,24-25,35H,5,18-23H2,1-4H3.

What are the key properties of 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one?

3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one has a molecular weight of 615.80 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 139292362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).