2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C27H32N4O4S — CID 156589639

IUPAC2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)N(CC(=O)NCCc3ccccc3)C(=O)C3CCCCC32)c1
InChIInChI=1S/C27H32N4O4S/c1-36-21-11-7-10-20(16-21)29-25(33)18-30-23-13-6-5-12-22(23)26(34)31(27(30)35)17-24(32)28-15-14-19-8-3-2-4-9-19/h2-4,7-11,16,22-23H,5-6,12-15,17-18H2,1H3,(H,28,32)(H,29,33)
InChIKeyCOWHQBYEVXQCGW-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.53
Rot. Bonds9

About 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 156589639) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID156589639
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)N(CC(=O)NCCc3ccccc3)C(=O)C3CCCCC32)c1
InChIInChI=1S/C27H32N4O4S/c1-36-21-11-7-10-20(16-21)29-25(33)18-30-23-13-6-5-12-22(23)26(34)31(27(30)35)17-24(32)28-15-14-19-8-3-2-4-9-19/h2-4,7-11,16,22-23H,5-6,12-15,17-18H2,1H3,(H,28,32)(H,29,33)
InChIKeyCOWHQBYEVXQCGW-UHFFFAOYSA-N
XLogP3.53
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide with MolForge

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Related Compounds

5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide
CID 75545425
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156589849
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665766
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665765
2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-phenylacetamide
CID 156589664
4-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 73216260
2-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 2640778
5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-propylpentanamide
CID 74536338
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53063644
N-(3-methylsulfanylphenyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 22548644
2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 41089149
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 156589639) is 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2C(=O)N(CC(=O)NCCc3ccccc3)C(=O)C3CCCCC32)c1.
What is the InChIKey of 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is COWHQBYEVXQCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-36-21-11-7-10-20(16-21)29-25(33)18-30-23-13-6-5-12-22(23)26(34)31(27(30)35)17-24(32)28-15-14-19-8-3-2-4-9-19/h2-4,7-11,16,22-23H,5-6,12-15,17-18H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 508.64 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 156589639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).