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

C20H19ClN6O2S — CID 55419533

IUPAC4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C20H19ClN6O2S/c1-12(30-19-23-24-25-27(19)14-10-8-13(21)9-11-14)17(28)26-16-7-5-4-6-15(16)22-18(29)20(26,2)3/h4-12H,1-3H3,(H,22,29)
InChIKeyZKSBNJNNJSYNGE-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.56
Rot. Bonds4

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

4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 55419533) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID55419533
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC Name4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C20H19ClN6O2S/c1-12(30-19-23-24-25-27(19)14-10-8-13(21)9-11-14)17(28)26-16-7-5-4-6-15(16)22-18(29)20(26,2)3/h4-12H,1-3H3,(H,22,29)
InChIKeyZKSBNJNNJSYNGE-UHFFFAOYSA-N
XLogP3.56
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24500649
4-[(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9440399
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24601973
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-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
3,3-dimethyl-4-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 8890367
4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9292330
4-[(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8889349
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7455254
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234344
4-[(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 51491481
4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8828742

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 55419533) is 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is ZKSBNJNNJSYNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c1-12(30-19-23-24-25-27(19)14-10-8-13(21)9-11-14)17(28)26-16-7-5-4-6-15(16)22-18(29)20(26,2)3/h4-12H,1-3H3,(H,22,29).
What are the key properties of 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 442.93 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 55419533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).