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

C22H24N6O2S — CID 24500649

IUPAC4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1C
InChIInChI=1S/C22H24N6O2S/c1-13-10-11-16(12-14(13)2)28-21(24-25-26-28)31-15(3)19(29)27-18-9-7-6-8-17(18)23-20(30)22(27,4)5/h6-12,15H,1-5H3,(H,23,30)
InChIKeyBQEKQJKJBNMIKU-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.52
Rot. Bonds4

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

4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 24500649) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID24500649
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1C
InChIInChI=1S/C22H24N6O2S/c1-13-10-11-16(12-14(13)2)28-21(24-25-26-28)31-15(3)19(29)27-18-9-7-6-8-17(18)23-20(30)22(27,4)5/h6-12,15H,1-5H3,(H,23,30)
InChIKeyBQEKQJKJBNMIKU-UHFFFAOYSA-N
XLogP3.52
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Related Compounds

4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 55419533
4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9440399
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 18776114
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8828742
3,3-dimethyl-4-[(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8937794
3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one
CID 7647084
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
CID 46638582
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41103064
(2S)-N-(2-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382865

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 24500649) is 4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is Cc1ccc(-n2nnnc2SC(C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1C.
What is the InChIKey of 4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is BQEKQJKJBNMIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-13-10-11-16(12-14(13)2)28-21(24-25-26-28)31-15(3)19(29)27-18-9-7-6-8-17(18)23-20(30)22(27,4)5/h6-12,15H,1-5H3,(H,23,30).
What are the key properties of 4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 436.54 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 24500649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).