3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one

C20H20N6O2S — CID 7647084

IUPAC3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one
SMILESCc1ccccc1-n1nnnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C20H20N6O2S/c1-13-8-4-6-10-15(13)26-19(22-23-24-26)29-12-17(27)25-16-11-7-5-9-14(16)21-18(28)20(25,2)3/h4-11H,12H2,1-3H3,(H,21,28)
InChIKeyNDMZARCVBDNFMK-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.83
Rot. Bonds4

About 3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one (PubChem CID 7647084) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one
PubChem CID7647084
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one
SMILESCc1ccccc1-n1nnnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C20H20N6O2S/c1-13-8-4-6-10-15(13)26-19(22-23-24-26)29-12-17(27)25-16-11-7-5-9-14(16)21-18(28)20(25,2)3/h4-11H,12H2,1-3H3,(H,21,28)
InChIKeyNDMZARCVBDNFMK-UHFFFAOYSA-N
XLogP2.83
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one
CID 7468587
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7940383
4-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 8934372
4-[2-(4-hydroxyphenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 87010353
4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7466995
4-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 2551876
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 78763339
4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 7877756
3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
CID 41226176
4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24500649
3,3-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8725457
3,3-dimethyl-4-(2-quinazolin-4-ylsulfanylacetyl)-1H-quinoxalin-2-one
CID 4826762

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one (CID 7647084) is 3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one is Cc1ccccc1-n1nnnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one?
The InChIKey is NDMZARCVBDNFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-13-8-4-6-10-15(13)26-19(22-23-24-26)29-12-17(27)25-16-11-7-5-9-14(16)21-18(28)20(25,2)3/h4-11H,12H2,1-3H3,(H,21,28).
What are the key properties of 3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one has a molecular weight of 408.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 7647084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).