4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one

C20H20N6O2S — CID 8828742

IUPAC4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1cc(C)cc(-n2nnnc2S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c1
InChIInChI=1S/C20H20N6O2S/c1-12-8-13(2)10-15(9-12)26-20(22-23-24-26)29-14(3)19(28)25-11-18(27)21-16-6-4-5-7-17(16)25/h4-10,14H,11H2,1-3H3,(H,21,27)/t14-/m0/s1
InChIKeyMTMMUJBOOZCKNE-AWEZNQCLSA-N
MW408.49 g/mol
LogP2.75
Rot. Bonds4

About 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 8828742) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID8828742
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1cc(C)cc(-n2nnnc2S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c1
InChIInChI=1S/C20H20N6O2S/c1-12-8-13(2)10-15(9-12)26-20(22-23-24-26)29-14(3)19(28)25-11-18(27)21-16-6-4-5-7-17(16)25/h4-10,14H,11H2,1-3H3,(H,21,27)/t14-/m0/s1
InChIKeyMTMMUJBOOZCKNE-AWEZNQCLSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9307993
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17448087
4-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 24558494
4-[(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8547152
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 132762267
4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24500649
4-[(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8800628
4-[(2S)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621573
4-[(2R)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621578
4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 7877756
4-[(2R)-2-quinazolin-4-ylsulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 41142808

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one (CID 8828742) is 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one is Cc1cc(C)cc(-n2nnnc2S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c1.
What is the InChIKey of 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is MTMMUJBOOZCKNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-12-8-13(2)10-15(9-12)26-20(22-23-24-26)29-14(3)19(28)25-11-18(27)21-16-6-4-5-7-17(16)25/h4-10,14H,11H2,1-3H3,(H,21,27)/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 408.49 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8828742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).