3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H16N4OS2 — CID 136940894

IUPAC3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2/C=C/c2cccs2)C(=O)N1
InChIInChI=1S/C18H16N4OS2/c1-2-24-18-20-17(23)16-13-7-3-4-8-14(13)19-15(22(16)21-18)10-9-12-6-5-11-25-12/h3-11,15H,2H2,1H3,(H,20,21,23)/b10-9+
InChIKeyALPPDYIUMOOMOG-MDZDMXLPSA-N
MW368.49 g/mol
LogP1.98
Rot. Bonds3

About 3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940894) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940894
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2/C=C/c2cccs2)C(=O)N1
InChIInChI=1S/C18H16N4OS2/c1-2-24-18-20-17(23)16-13-7-3-4-8-14(13)19-15(22(16)21-18)10-9-12-6-5-11-25-12/h3-11,15H,2H2,1H3,(H,20,21,23)/b10-9+
InChIKeyALPPDYIUMOOMOG-MDZDMXLPSA-N
XLogP1.98
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940894) is 3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=NC2/C=C/c2cccs2)C(=O)N1.
What is the InChIKey of 3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ALPPDYIUMOOMOG-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-2-24-18-20-17(23)16-13-7-3-4-8-14(13)19-15(22(16)21-18)10-9-12-6-5-11-25-12/h3-11,15H,2H2,1H3,(H,20,21,23)/b10-9+.
What are the key properties of 3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 368.49 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).