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

C26H24F2N4O4S — CID 50742864

IUPAC5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O)NCc1cccs1
InChIInChI=1S/C26H24F2N4O4S/c27-17-10-11-21(20(28)14-17)30-24(34)16-32-22-8-2-1-7-19(22)25(35)31(26(32)36)12-4-3-9-23(33)29-15-18-6-5-13-37-18/h1-2,5-8,10-11,13-14H,3-4,9,12,15-16H2,(H,29,33)(H,30,34)
InChIKeyFUCBXAGLYRGRRF-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.63
Rot. Bonds10

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

5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide (PubChem CID 50742864) has the molecular formula C26H24F2N4O4S and a molecular weight of 526.57 g/mol. Its IUPAC name is 5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
PubChem CID50742864
Molecular FormulaC26H24F2N4O4S
Molecular Weight526.57 g/mol
Exact Mass526.15
IUPAC Name5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O)NCc1cccs1
InChIInChI=1S/C26H24F2N4O4S/c27-17-10-11-21(20(28)14-17)30-24(34)16-32-22-8-2-1-7-19(22)25(35)31(26(32)36)12-4-3-9-23(33)29-15-18-6-5-13-37-18/h1-2,5-8,10-11,13-14H,3-4,9,12,15-16H2,(H,29,33)(H,30,34)
InChIKeyFUCBXAGLYRGRRF-UHFFFAOYSA-N
XLogP3.63
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 46247817
5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
CID 50763304
5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
CID 27371272
4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide
CID 46247660
5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762906
2-(3-butyl-2,4-dioxoquinazolin-1-yl)-N-(4-fluoro-2-methylphenyl)acetamide
CID 45030686
N-(4-chloro-2-fluorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51046805
5-[1-(2-anilino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
CID 50763061
N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 22429771
N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22430085
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 6502232
5-[1-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methylpropyl)pentanamide
CID 50763135

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The IUPAC name of 5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide (CID 50742864) is 5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide.
What is the SMILES notation for 5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The canonical SMILES for 5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide is O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O)NCc1cccs1.
What is the InChIKey of 5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The InChIKey is FUCBXAGLYRGRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O4S/c27-17-10-11-21(20(28)14-17)30-24(34)16-32-22-8-2-1-7-19(22)25(35)31(26(32)36)12-4-3-9-23(33)29-15-18-6-5-13-37-18/h1-2,5-8,10-11,13-14H,3-4,9,12,15-16H2,(H,29,33)(H,30,34).
What are the key properties of 5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide has a molecular weight of 526.57 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide is sourced from PubChem (CID 50742864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).