2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide

C21H23N3OS — CID 3221474

IUPAC2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide
SMILESCCCCNC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C21H23N3OS/c1-2-3-13-22-20(25)15-26-21-17-11-7-8-12-18(17)23-19(24-21)14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,22,25)
InChIKeyZCJJENFHUICCLK-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.23
Rot. Bonds8

About 2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide

2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide (PubChem CID 3221474) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide.

Molecular Properties

Compound Name2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide
PubChem CID3221474
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide
SMILESCCCCNC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C21H23N3OS/c1-2-3-13-22-20(25)15-26-21-17-11-7-8-12-18(17)23-19(24-21)14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,22,25)
InChIKeyZCJJENFHUICCLK-UHFFFAOYSA-N
XLogP4.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide?
The IUPAC name of 2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide (CID 3221474) is 2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide.
What is the SMILES notation for 2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide?
The canonical SMILES for 2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide is CCCCNC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide?
The InChIKey is ZCJJENFHUICCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-2-3-13-22-20(25)15-26-21-17-11-7-8-12-18(17)23-19(24-21)14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,22,25).
What are the key properties of 2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide?
2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide has a molecular weight of 365.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylquinazolin-4-yl)sulfanyl-N-butylacetamide is sourced from PubChem (CID 3221474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).