(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate

C18H18N2O5S — CID 55734584

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
SMILESCc1nc(CSCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)no1
InChIInChI=1S/C18H18N2O5S/c1-10-4-14-13(6-17(21)24-15(14)5-11(10)2)7-23-18(22)9-26-8-16-19-12(3)25-20-16/h4-6H,7-9H2,1-3H3
InChIKeyRWALMTZGMSLAGH-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.08
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate (PubChem CID 55734584) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
PubChem CID55734584
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
SMILESCc1nc(CSCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)no1
InChIInChI=1S/C18H18N2O5S/c1-10-4-14-13(6-17(21)24-15(14)5-11(10)2)7-23-18(22)9-26-8-16-19-12(3)25-20-16/h4-6H,7-9H2,1-3H3
InChIKeyRWALMTZGMSLAGH-UHFFFAOYSA-N
XLogP3.08
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.08
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

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602836
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
(6-methoxynaphthalen-2-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 55793043
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
(6,7-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132701
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691277
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate (CID 55734584) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate is Cc1nc(CSCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)no1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
The InChIKey is RWALMTZGMSLAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-10-4-14-13(6-17(21)24-15(14)5-11(10)2)7-23-18(22)9-26-8-16-19-12(3)25-20-16/h4-6H,7-9H2,1-3H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate has a molecular weight of 374.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate is sourced from PubChem (CID 55734584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).