(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

C19H17NO5S — CID 8765481

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCCc1cc2c(COC(=O)c3cccnc3SC)cc(=O)oc2cc1O
InChIInChI=1S/C19H17NO5S/c1-3-11-7-14-12(8-17(22)25-16(14)9-15(11)21)10-24-19(23)13-5-4-6-20-18(13)26-2/h4-9,21H,3,10H2,1-2H3
InChIKeyVPIJCQXERCPRGI-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.53
Rot. Bonds5

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765481) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765481
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCCc1cc2c(COC(=O)c3cccnc3SC)cc(=O)oc2cc1O
InChIInChI=1S/C19H17NO5S/c1-3-11-7-14-12(8-17(22)25-16(14)9-15(11)21)10-24-19(23)13-5-4-6-20-18(13)26-2/h4-9,21H,3,10H2,1-2H3
InChIKeyVPIJCQXERCPRGI-UHFFFAOYSA-N
XLogP3.53
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
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-methylsulfanylpyridine-3-carboxylate
CID 5197110
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 7648539
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617816
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55391889
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
CID 7806600
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7982065
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(7-methyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 2630298
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 8765481) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is CCc1cc2c(COC(=O)c3cccnc3SC)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is VPIJCQXERCPRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-3-11-7-14-12(8-17(22)25-16(14)9-15(11)21)10-24-19(23)13-5-4-6-20-18(13)26-2/h4-9,21H,3,10H2,1-2H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).