5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide

C26H27N3O3S — CID 27371272

IUPAC5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
SMILESCc1ccccc1Cn1c(=O)n(CCCCC(=O)NCc2cccs2)c(=O)c2ccccc21
InChIInChI=1S/C26H27N3O3S/c1-19-9-2-3-10-20(19)18-29-23-13-5-4-12-22(23)25(31)28(26(29)32)15-7-6-14-24(30)27-17-21-11-8-16-33-21/h2-5,8-13,16H,6-7,14-15,17-18H2,1H3,(H,27,30)
InChIKeyRNKMZMLQYMFVQB-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.07
Rot. Bonds9

About 5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide

5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide (PubChem CID 27371272) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
PubChem CID27371272
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
SMILESCc1ccccc1Cn1c(=O)n(CCCCC(=O)NCc2cccs2)c(=O)c2ccccc21
InChIInChI=1S/C26H27N3O3S/c1-19-9-2-3-10-20(19)18-29-23-13-5-4-12-22(23)25(31)28(26(29)32)15-7-6-14-24(30)27-17-21-11-8-16-33-21/h2-5,8-13,16H,6-7,14-15,17-18H2,1H3,(H,27,30)
InChIKeyRNKMZMLQYMFVQB-UHFFFAOYSA-N
XLogP4.07
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
CID 50763304
N-[(4-methylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989582
5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
CID 50742864
N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide
CID 2134273
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione
CID 155899884
4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20892920
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 15989330
2-[3-[(2-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 3511301
N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 22429771
N-[(4-fluorophenyl)methyl]-6-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428314
5-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
CID 27371263
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 22429620

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The IUPAC name of 5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide (CID 27371272) is 5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide.
What is the SMILES notation for 5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The canonical SMILES for 5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide is Cc1ccccc1Cn1c(=O)n(CCCCC(=O)NCc2cccs2)c(=O)c2ccccc21.
What is the InChIKey of 5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The InChIKey is RNKMZMLQYMFVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-19-9-2-3-10-20(19)18-29-23-13-5-4-12-22(23)25(31)28(26(29)32)15-7-6-14-24(30)27-17-21-11-8-16-33-21/h2-5,8-13,16H,6-7,14-15,17-18H2,1H3,(H,27,30).
What are the key properties of 5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide has a molecular weight of 461.59 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide is sourced from PubChem (CID 27371272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).