ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate

C20H20N4O4S — CID 17035421

IUPACethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(OC)cc1)C3
InChIInChI=1S/C20H20N4O4S/c1-3-28-18(26)11-29-20-22-19-21-16-8-13(12-4-6-14(27-2)7-5-12)9-17(25)15(16)10-24(19)23-20/h4-7,10,13H,3,8-9,11H2,1-2H3
InChIKeyHCYOZKHYRDIWQK-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.70
Rot. Bonds6

About ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate

ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate (PubChem CID 17035421) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
PubChem CID17035421
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Nameethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(OC)cc1)C3
InChIInChI=1S/C20H20N4O4S/c1-3-28-18(26)11-29-20-22-19-21-16-8-13(12-4-6-14(27-2)7-5-12)9-17(25)15(16)10-24(19)23-20/h4-7,10,13H,3,8-9,11H2,1-2H3
InChIKeyHCYOZKHYRDIWQK-UHFFFAOYSA-N
XLogP2.70
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate (CID 17035421) is ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(OC)cc1)C3.
What is the InChIKey of ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
The InChIKey is HCYOZKHYRDIWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-3-28-18(26)11-29-20-22-19-21-16-8-13(12-4-6-14(27-2)7-5-12)9-17(25)15(16)10-24(19)23-20/h4-7,10,13H,3,8-9,11H2,1-2H3.
What are the key properties of ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate has a molecular weight of 412.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 17035421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).