3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine

C14H17N3O2S — CID 43780137

IUPAC3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine
SMILESCC1(NCc2cnc3ccccc3n2)CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O2S/c1-14(6-7-20(18,19)10-14)16-9-11-8-15-12-4-2-3-5-13(12)17-11/h2-5,8,16H,6-7,9-10H2,1H3
InChIKeyJTTWDGGOZYRDGI-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.30
Rot. Bonds3

About 3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine

3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine (PubChem CID 43780137) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine
PubChem CID43780137
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine
SMILESCC1(NCc2cnc3ccccc3n2)CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O2S/c1-14(6-7-20(18,19)10-14)16-9-11-8-15-12-4-2-3-5-13(12)17-11/h2-5,8,16H,6-7,9-10H2,1H3
InChIKeyJTTWDGGOZYRDGI-UHFFFAOYSA-N
XLogP1.30
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine?
The IUPAC name of 3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine (CID 43780137) is 3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for 3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for 3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine is CC1(NCc2cnc3ccccc3n2)CCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine?
The InChIKey is JTTWDGGOZYRDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(6-7-20(18,19)10-14)16-9-11-8-15-12-4-2-3-5-13(12)17-11/h2-5,8,16H,6-7,9-10H2,1H3.
What are the key properties of 3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine?
3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine has a molecular weight of 291.38 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-N-(quinoxalin-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 43780137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).