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

C14H14N6O2S — CID 9361830

IUPAC4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2nnnn2C2CC2)c2ccccc2N1
InChIInChI=1S/C14H14N6O2S/c21-12-7-19(11-4-2-1-3-10(11)15-12)13(22)8-23-14-16-17-18-20(14)9-5-6-9/h1-4,9H,5-8H2,(H,15,21)
InChIKeyNCOQJEZKPHLMHE-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.09
Rot. Bonds4

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

4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 9361830) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID9361830
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2nnnn2C2CC2)c2ccccc2N1
InChIInChI=1S/C14H14N6O2S/c21-12-7-19(11-4-2-1-3-10(11)15-12)13(22)8-23-14-16-17-18-20(14)9-5-6-9/h1-4,9H,5-8H2,(H,15,21)
InChIKeyNCOQJEZKPHLMHE-UHFFFAOYSA-N
XLogP1.09
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (CID 9361830) is 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CSc2nnnn2C2CC2)c2ccccc2N1.
What is the InChIKey of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is NCOQJEZKPHLMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c21-12-7-19(11-4-2-1-3-10(11)15-12)13(22)8-23-14-16-17-18-20(14)9-5-6-9/h1-4,9H,5-8H2,(H,15,21).
What are the key properties of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 330.37 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 9361830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).