3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C20H20N4O2S2 — CID 117057190

IUPAC3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCSc1nc([O-])c2[n+](n1)C(c1sccc1C)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C20H20N4O2S2/c1-4-15(25)23-14-9-7-6-8-13(14)16-18(26)21-20(27-5-2)22-24(16)19(23)17-12(3)10-11-28-17/h6-11,19H,4-5H2,1-3H3
InChIKeyBZIJQZIKFMTPKJ-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.29
Rot. Bonds4

About 3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057190) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057190
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCSc1nc([O-])c2[n+](n1)C(c1sccc1C)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C20H20N4O2S2/c1-4-15(25)23-14-9-7-6-8-13(14)16-18(26)21-20(27-5-2)22-24(16)19(23)17-12(3)10-11-28-17/h6-11,19H,4-5H2,1-3H3
InChIKeyBZIJQZIKFMTPKJ-UHFFFAOYSA-N
XLogP3.29
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057190) is 3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCSc1nc([O-])c2[n+](n1)C(c1sccc1C)N(C(=O)CC)c1ccccc1-2.
What is the InChIKey of 3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is BZIJQZIKFMTPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-4-15(25)23-14-9-7-6-8-13(14)16-18(26)21-20(27-5-2)22-24(16)19(23)17-12(3)10-11-28-17/h6-11,19H,4-5H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 412.54 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(3-methylthiophen-2-yl)-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).