2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol

C19H20N2O3S — CID 151775731

IUPAC2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol
SMILESCOc1cc(Cc2nc3c(S)cccc3nc2C)cc(OC)c1OC
InChIInChI=1S/C19H20N2O3S/c1-11-14(21-18-13(20-11)6-5-7-17(18)25)8-12-9-15(22-2)19(24-4)16(10-12)23-3/h5-7,9-10,25H,8H2,1-4H3
InChIKeyRTNQZGOQCAQAGZ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.84
Rot. Bonds5

About 2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol

2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol (PubChem CID 151775731) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol.

Molecular Properties

Compound Name2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol
PubChem CID151775731
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol
SMILESCOc1cc(Cc2nc3c(S)cccc3nc2C)cc(OC)c1OC
InChIInChI=1S/C19H20N2O3S/c1-11-14(21-18-13(20-11)6-5-7-17(18)25)8-12-9-15(22-2)19(24-4)16(10-12)23-3/h5-7,9-10,25H,8H2,1-4H3
InChIKeyRTNQZGOQCAQAGZ-UHFFFAOYSA-N
XLogP3.84
TPSA53.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol?
The IUPAC name of 2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol (CID 151775731) is 2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol.
What is the SMILES notation for 2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol?
The canonical SMILES for 2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol is COc1cc(Cc2nc3c(S)cccc3nc2C)cc(OC)c1OC.
What is the InChIKey of 2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol?
The InChIKey is RTNQZGOQCAQAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11-14(21-18-13(20-11)6-5-7-17(18)25)8-12-9-15(22-2)19(24-4)16(10-12)23-3/h5-7,9-10,25H,8H2,1-4H3.
What are the key properties of 2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol?
2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol has a molecular weight of 356.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline-5-thiol is sourced from PubChem (CID 151775731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).