(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

C18H15NO5S — CID 5197110

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc2c(COC(=O)c3cccnc3SC)cc(=O)oc2c1
InChIInChI=1S/C18H15NO5S/c1-22-12-5-6-13-11(8-16(20)24-15(13)9-12)10-23-18(21)14-4-3-7-19-17(14)25-2/h3-9H,10H2,1-2H3
InChIKeyTVGUYQHXBXWOIR-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.28
Rot. Bonds5

About (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 5197110) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID5197110
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc2c(COC(=O)c3cccnc3SC)cc(=O)oc2c1
InChIInChI=1S/C18H15NO5S/c1-22-12-5-6-13-11(8-16(20)24-15(13)9-12)10-23-18(21)14-4-3-7-19-17(14)25-2/h3-9H,10H2,1-2H3
InChIKeyTVGUYQHXBXWOIR-UHFFFAOYSA-N
XLogP3.28
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethoxypyridine-3-carboxylate
CID 4027480
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765481
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469232
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486899
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55391889

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 5197110) is (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is COc1ccc2c(COC(=O)c3cccnc3SC)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is TVGUYQHXBXWOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-22-12-5-6-13-11(8-16(20)24-15(13)9-12)10-23-18(21)14-4-3-7-19-17(14)25-2/h3-9H,10H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 5197110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).