2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide

C26H25N3O2S — CID 29142086

IUPAC2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCCCc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H25N3O2S/c1-19-13-15-21(16-14-19)29-25(31)22-11-5-6-12-23(22)28-26(29)32-18-24(30)27-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16H,7,10,17-18H2,1H3,(H,27,30)
InChIKeyJXSFINGCMVFCHS-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.54
Rot. Bonds8

About 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide (PubChem CID 29142086) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
PubChem CID29142086
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCCCc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H25N3O2S/c1-19-13-15-21(16-14-19)29-25(31)22-11-5-6-12-23(22)28-26(29)32-18-24(30)27-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16H,7,10,17-18H2,1H3,(H,27,30)
InChIKeyJXSFINGCMVFCHS-UHFFFAOYSA-N
XLogP4.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.54
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

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 9491417
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2605057
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 18201372
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396
N-(2,3-dimethylphenyl)-2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 16532276
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide (CID 29142086) is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide is Cc1ccc(-n2c(SCC(=O)NCCCc3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide?
The InChIKey is JXSFINGCMVFCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-19-13-15-21(16-14-19)29-25(31)22-11-5-6-12-23(22)28-26(29)32-18-24(30)27-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16H,7,10,17-18H2,1H3,(H,27,30).
What are the key properties of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide?
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide has a molecular weight of 443.57 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 29142086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).