ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

C20H20N4O3S — CID 55865992

IUPACethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nc2nc(C)c(C)c(C)n2n1
InChIInChI=1S/C20H20N4O3S/c1-5-26-18(25)17-15(14-8-6-7-9-16(14)27-17)10-28-20-22-19-21-12(3)11(2)13(4)24(19)23-20/h6-9H,5,10H2,1-4H3
InChIKeyDASACYWISYWQTB-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.26
Rot. Bonds5

About ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 55865992) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID55865992
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nameethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nc2nc(C)c(C)c(C)n2n1
InChIInChI=1S/C20H20N4O3S/c1-5-26-18(25)17-15(14-8-6-7-9-16(14)27-17)10-28-20-22-19-21-12(3)11(2)13(4)24(19)23-20/h6-9H,5,10H2,1-4H3
InChIKeyDASACYWISYWQTB-UHFFFAOYSA-N
XLogP4.26
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 55865992) is ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nc2nc(C)c(C)c(C)n2n1.
What is the InChIKey of ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is DASACYWISYWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-5-26-18(25)17-15(14-8-6-7-9-16(14)27-17)10-28-20-22-19-21-12(3)11(2)13(4)24(19)23-20/h6-9H,5,10H2,1-4H3.
What are the key properties of ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55865992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).