2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one

C29H31N3O4S — CID 162664532

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccc(OCCN(C)C)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C29H31N3O4S/c1-20(33)22-10-13-27(35-4)23(16-22)19-37-29-30-26-12-11-24(36-15-14-31(2)3)17-25(26)28(34)32(29)18-21-8-6-5-7-9-21/h5-13,16-17H,14-15,18-19H2,1-4H3
InChIKeyCWMNOTBJVDTKBG-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.89
Rot. Bonds11

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one (PubChem CID 162664532) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one
PubChem CID162664532
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccc(OCCN(C)C)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C29H31N3O4S/c1-20(33)22-10-13-27(35-4)23(16-22)19-37-29-30-26-12-11-24(36-15-14-31(2)3)17-25(26)28(34)32(29)18-21-8-6-5-7-9-21/h5-13,16-17H,14-15,18-19H2,1-4H3
InChIKeyCWMNOTBJVDTKBG-UHFFFAOYSA-N
XLogP4.89
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one (CID 162664532) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one is COc1ccc(C(C)=O)cc1CSc1nc2ccc(OCCN(C)C)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one?
The InChIKey is CWMNOTBJVDTKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-20(33)22-10-13-27(35-4)23(16-22)19-37-29-30-26-12-11-24(36-15-14-31(2)3)17-25(26)28(34)32(29)18-21-8-6-5-7-9-21/h5-13,16-17H,14-15,18-19H2,1-4H3.
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one has a molecular weight of 517.65 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one is sourced from PubChem (CID 162664532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).