(4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C18H16N2O4S — CID 1118796

IUPAC(4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)Oc2ccc3oc(=O)cc(C)c3c2)n1
InChIInChI=1S/C18H16N2O4S/c1-10-6-16(21)24-15-5-4-13(8-14(10)15)23-17(22)9-25-18-19-11(2)7-12(3)20-18/h4-8H,9H2,1-3H3
InChIKeyDVDFPBKLCUTCKX-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.21
Rot. Bonds4

About (4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

(4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 1118796) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID1118796
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)Oc2ccc3oc(=O)cc(C)c3c2)n1
InChIInChI=1S/C18H16N2O4S/c1-10-6-16(21)24-15-5-4-13(8-14(10)15)23-17(22)9-25-18-19-11(2)7-12(3)20-18/h4-8H,9H2,1-3H3
InChIKeyDVDFPBKLCUTCKX-UHFFFAOYSA-N
XLogP3.21
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of (4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 1118796) is (4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for (4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for (4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)Oc2ccc3oc(=O)cc(C)c3c2)n1.
What is the InChIKey of (4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is DVDFPBKLCUTCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-10-6-16(21)24-15-5-4-13(8-14(10)15)23-17(22)9-25-18-19-11(2)7-12(3)20-18/h4-8H,9H2,1-3H3.
What are the key properties of (4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
(4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 356.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-6-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 1118796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).