N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C26H27N3O4S — CID 2558246

IUPACN-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCCCCCn1c(SCC(=O)Nc2c(C(C)=O)oc3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C26H27N3O4S/c1-3-4-5-10-15-29-25(32)18-11-6-8-13-20(18)27-26(29)34-16-22(31)28-23-19-12-7-9-14-21(19)33-24(23)17(2)30/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,28,31)
InChIKeyHROLUBUMVHMRDO-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.66
Rot. Bonds10

About N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 2558246) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID2558246
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCCCCCn1c(SCC(=O)Nc2c(C(C)=O)oc3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C26H27N3O4S/c1-3-4-5-10-15-29-25(32)18-11-6-8-13-20(18)27-26(29)34-16-22(31)28-23-19-12-7-9-14-21(19)33-24(23)17(2)30/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,28,31)
InChIKeyHROLUBUMVHMRDO-UHFFFAOYSA-N
XLogP5.66
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide with MolForge

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Related Compounds

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 2701084
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-carbamoylacetamide
CID 2691088
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3494579
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
N-(2,6-diethylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329899
N-[2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetyl]benzamide
CID 7856771
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2090564
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 16534790
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 3900360
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 29154591

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 2558246) is N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide is CCCCCCn1c(SCC(=O)Nc2c(C(C)=O)oc3ccccc23)nc2ccccc2c1=O.
What is the InChIKey of N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is HROLUBUMVHMRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-4-5-10-15-29-25(32)18-11-6-8-13-20(18)27-26(29)34-16-22(31)28-23-19-12-7-9-14-21(19)33-24(23)17(2)30/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 477.59 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-1-benzofuran-3-yl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2558246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).