3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one

C21H19N3O3S — CID 23962291

IUPAC3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one
SMILESCOc1cccc(CNn2c(-c3cccs3)nc3ccccc3c2=O)c1OC
InChIInChI=1S/C21H19N3O3S/c1-26-17-10-5-7-14(19(17)27-2)13-22-24-20(18-11-6-12-28-18)23-16-9-4-3-8-15(16)21(24)25/h3-12,22H,13H2,1-2H3
InChIKeyWTSDXTJRDSOMAE-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.89
Rot. Bonds6

About 3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one

3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one (PubChem CID 23962291) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one
PubChem CID23962291
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one
SMILESCOc1cccc(CNn2c(-c3cccs3)nc3ccccc3c2=O)c1OC
InChIInChI=1S/C21H19N3O3S/c1-26-17-10-5-7-14(19(17)27-2)13-22-24-20(18-11-6-12-28-18)23-16-9-4-3-8-15(16)21(24)25/h3-12,22H,13H2,1-2H3
InChIKeyWTSDXTJRDSOMAE-UHFFFAOYSA-N
XLogP3.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one (CID 23962291) is 3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one is COc1cccc(CNn2c(-c3cccs3)nc3ccccc3c2=O)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one?
The InChIKey is WTSDXTJRDSOMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-26-17-10-5-7-14(19(17)27-2)13-22-24-20(18-11-6-12-28-18)23-16-9-4-3-8-15(16)21(24)25/h3-12,22H,13H2,1-2H3.
What are the key properties of 3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one?
3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one has a molecular weight of 393.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)methylamino]-2-thiophen-2-ylquinazolin-4-one is sourced from PubChem (CID 23962291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).