N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide

C27H27N3O2S — CID 2542591

IUPACN-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
SMILESCc1cccc(-n2c(SCCCC(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H27N3O2S/c1-18-9-6-12-21(17-18)30-26(32)22-13-4-5-14-23(22)28-27(30)33-16-8-15-24(31)29-25-19(2)10-7-11-20(25)3/h4-7,9-14,17H,8,15-16H2,1-3H3,(H,29,31)
InChIKeyQXQVIRDVYORNBT-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.82
Rot. Bonds7

About N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide

N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide (PubChem CID 2542591) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
PubChem CID2542591
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
SMILESCc1cccc(-n2c(SCCCC(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H27N3O2S/c1-18-9-6-12-21(17-18)30-26(32)22-13-4-5-14-23(22)28-27(30)33-16-8-15-24(31)29-25-19(2)10-7-11-20(25)3/h4-7,9-14,17H,8,15-16H2,1-3H3,(H,29,31)
InChIKeyQXQVIRDVYORNBT-UHFFFAOYSA-N
XLogP5.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42739980
N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734635
N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734646
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
3-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589494
N-(2,6-diethylphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532862
3-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589752
N-(2,6-dimethylphenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532517
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide (CID 2542591) is N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide is Cc1cccc(-n2c(SCCCC(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The InChIKey is QXQVIRDVYORNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-18-9-6-12-21(17-18)30-26(32)22-13-4-5-14-23(22)28-27(30)33-16-8-15-24(31)29-25-19(2)10-7-11-20(25)3/h4-7,9-14,17H,8,15-16H2,1-3H3,(H,29,31).
What are the key properties of N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide has a molecular weight of 457.60 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 2542591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).