4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

C22H22N4O2S — CID 1442463

IUPAC4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESCC(C)(C)c1nc(SCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2n1
InChIInChI=1S/C22H22N4O2S/c1-22(2,3)21-24-15-9-5-4-8-14(15)20(25-21)29-13-19(28)26-12-18(27)23-16-10-6-7-11-17(16)26/h4-11H,12-13H2,1-3H3,(H,23,27)
InChIKeyTYKKFLAYESJWIR-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.00
Rot. Bonds3

About 4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 1442463) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID1442463
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESCC(C)(C)c1nc(SCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2n1
InChIInChI=1S/C22H22N4O2S/c1-22(2,3)21-24-15-9-5-4-8-14(15)20(25-21)29-13-19(28)26-12-18(27)23-16-10-6-7-11-17(16)26/h4-11H,12-13H2,1-3H3,(H,23,27)
InChIKeyTYKKFLAYESJWIR-UHFFFAOYSA-N
XLogP4.00
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-N-m-tolyl-acetamide
CID 856981
2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 856987
2-(2-Cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 1435085
N-Cyclopentyl-2-(2-propyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1442575
4-[2-(4,5,6-Trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 2161841
N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
N-butyl-2-(2-propylquinazolin-4-yl)sulfanylacetamide
CID 3221482
2-(2-Ethyl-quinazolin-4-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 652846
2-(2-Cyclohexyl-quinazolin-4-ylsulfanyl)-N-(4-methyl-furazan-3-yl)-acetamide
CID 653427
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[4-(diethylamino)-3-methylphenyl]acetamide
CID 1435145
N-(3-Acetylamino-phenyl)-2-(2-cyclopropyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1435153
2-(2-Tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 1442380

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (CID 1442463) is 4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is CC(C)(C)c1nc(SCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2n1.
What is the InChIKey of 4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is TYKKFLAYESJWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-22(2,3)21-24-15-9-5-4-8-14(15)20(25-21)29-13-19(28)26-12-18(27)23-16-10-6-7-11-17(16)26/h4-11H,12-13H2,1-3H3,(H,23,27).
What are the key properties of 4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 406.51 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butylquinazolin-4-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 1442463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).