6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one

C20H20N4O3S — CID 55737555

IUPAC6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one
SMILESCCc1cc2c(CSc3nc4nc(C)c(C)c(C)n4n3)cc(=O)oc2cc1O
InChIInChI=1S/C20H20N4O3S/c1-5-13-6-15-14(7-18(26)27-17(15)8-16(13)25)9-28-20-22-19-21-11(3)10(2)12(4)24(19)23-20/h6-8,25H,5,9H2,1-4H3
InChIKeyMXBKRVNCOYQJLS-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.72
Rot. Bonds4

About 6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one

6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one (PubChem CID 55737555) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one
PubChem CID55737555
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one
SMILESCCc1cc2c(CSc3nc4nc(C)c(C)c(C)n4n3)cc(=O)oc2cc1O
InChIInChI=1S/C20H20N4O3S/c1-5-13-6-15-14(7-18(26)27-17(15)8-16(13)25)9-28-20-22-19-21-11(3)10(2)12(4)24(19)23-20/h6-8,25H,5,9H2,1-4H3
InChIKeyMXBKRVNCOYQJLS-UHFFFAOYSA-N
XLogP3.72
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 46695763
7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 71900140
6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407845
ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2569885
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
CID 112785511
ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55865992
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one
CID 78761685
N-(methylcarbamoyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 46482446
4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 51081457
6-ethyl-7-hydroxy-4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7969610
6-ethyl-7-hydroxy-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]chromen-2-one
CID 9102509

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one (CID 55737555) is 6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one is CCc1cc2c(CSc3nc4nc(C)c(C)c(C)n4n3)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is MXBKRVNCOYQJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-5-13-6-15-14(7-18(26)27-17(15)8-16(13)25)9-28-20-22-19-21-11(3)10(2)12(4)24(19)23-20/h6-8,25H,5,9H2,1-4H3.
What are the key properties of 6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one?
6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 396.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 55737555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).