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

C19H18N2O5S — CID 8852922

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCOc1ccc2c(COC(=O)CSc3nc(C)cc(C)n3)cc(=O)oc2c1
InChIInChI=1S/C19H18N2O5S/c1-11-6-12(2)21-19(20-11)27-10-18(23)25-9-13-7-17(22)26-16-8-14(24-3)4-5-15(13)16/h4-8H,9-10H2,1-3H3
InChIKeyMELMBPXDDLSZRH-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.04
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 8852922) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID8852922
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCOc1ccc2c(COC(=O)CSc3nc(C)cc(C)n3)cc(=O)oc2c1
InChIInChI=1S/C19H18N2O5S/c1-11-6-12(2)21-19(20-11)27-10-18(23)25-9-13-7-17(22)26-16-8-14(24-3)4-5-15(13)16/h4-8H,9-10H2,1-3H3
InChIKeyMELMBPXDDLSZRH-UHFFFAOYSA-N
XLogP3.04
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 5210794
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 5197110
(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4802061
(7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 30293871
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4693748

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 8852922) is (7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is COc1ccc2c(COC(=O)CSc3nc(C)cc(C)n3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is MELMBPXDDLSZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-11-6-12(2)21-19(20-11)27-10-18(23)25-9-13-7-17(22)26-16-8-14(24-3)4-5-15(13)16/h4-8H,9-10H2,1-3H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 386.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 8852922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).