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

C22H25N3O2S — CID 9491417

IUPAC2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C22H25N3O2S/c1-3-4-7-14-23-20(26)15-28-22-24-19-9-6-5-8-18(19)21(27)25(22)17-12-10-16(2)11-13-17/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,26)
InChIKeyLZQARSDPNNCAGV-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.09
Rot. Bonds8

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

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide (PubChem CID 9491417) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide
PubChem CID9491417
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C22H25N3O2S/c1-3-4-7-14-23-20(26)15-28-22-24-19-9-6-5-8-18(19)21(27)25(22)17-12-10-16(2)11-13-17/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,26)
InChIKeyLZQARSDPNNCAGV-UHFFFAOYSA-N
XLogP4.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.09
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-(3-phenylpropyl)acetamide
CID 29142086
N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
CID 42736265
2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2605057
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
N-butyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696019
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide (CID 9491417) is 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide is CCCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide?
The InChIKey is LZQARSDPNNCAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-3-4-7-14-23-20(26)15-28-22-24-19-9-6-5-8-18(19)21(27)25(22)17-12-10-16(2)11-13-17/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide?
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide has a molecular weight of 395.53 g/mol, XLogP of 4.09, 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-pentylacetamide is sourced from PubChem (CID 9491417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).