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

C18H16N6O2S — CID 2615621

IUPAC4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H16N6O2S/c1-12-6-8-13(9-7-12)24-18(20-21-22-24)27-11-17(26)23-10-16(25)19-14-4-2-3-5-15(14)23/h2-9H,10-11H2,1H3,(H,19,25)
InChIKeyNJQKDZWCYHHQGC-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.05
Rot. Bonds4

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

4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2615621) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2615621
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H16N6O2S/c1-12-6-8-13(9-7-12)24-18(20-21-22-24)27-11-17(26)23-10-16(25)19-14-4-2-3-5-15(14)23/h2-9H,10-11H2,1H3,(H,19,25)
InChIKeyNJQKDZWCYHHQGC-UHFFFAOYSA-N
XLogP2.05
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (CID 2615621) is 4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is Cc1ccc(-n2nnnc2SCC(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of 4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is NJQKDZWCYHHQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-12-6-8-13(9-7-12)24-18(20-21-22-24)27-11-17(26)23-10-16(25)19-14-4-2-3-5-15(14)23/h2-9H,10-11H2,1H3,(H,19,25).
What are the key properties of 4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 380.43 g/mol, XLogP of 2.05, 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-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2615621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).