2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one

C16H17N3OS — CID 154630764

IUPAC2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one
SMILESCc1nc2ccc(CNCCc3cccs3)cc2c(=O)[nH]1
InChIInChI=1S/C16H17N3OS/c1-11-18-15-5-4-12(9-14(15)16(20)19-11)10-17-7-6-13-3-2-8-21-13/h2-5,8-9,17H,6-7,10H2,1H3,(H,18,19,20)
InChIKeyWKCQQOZBBZDJEM-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.63
Rot. Bonds5

About 2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one

2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one (PubChem CID 154630764) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one
PubChem CID154630764
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one
SMILESCc1nc2ccc(CNCCc3cccs3)cc2c(=O)[nH]1
InChIInChI=1S/C16H17N3OS/c1-11-18-15-5-4-12(9-14(15)16(20)19-11)10-17-7-6-13-3-2-8-21-13/h2-5,8-9,17H,6-7,10H2,1H3,(H,18,19,20)
InChIKeyWKCQQOZBBZDJEM-UHFFFAOYSA-N
XLogP2.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one (CID 154630764) is 2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one is Cc1nc2ccc(CNCCc3cccs3)cc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one?
The InChIKey is WKCQQOZBBZDJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-18-15-5-4-12(9-14(15)16(20)19-11)10-17-7-6-13-3-2-8-21-13/h2-5,8-9,17H,6-7,10H2,1H3,(H,18,19,20).
What are the key properties of 2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one?
2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one has a molecular weight of 299.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-thiophen-2-ylethylamino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 154630764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).