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

C22H18N2O5S — CID 29486899

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCOc1ccc2c(COC(=O)c3cnc(SC)n3-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O5S/c1-27-16-8-9-17-14(10-20(25)29-19(17)11-16)13-28-21(26)18-12-23-22(30-2)24(18)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
InChIKeyIXAMTPGNUMNWAT-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.07
Rot. Bonds6

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

(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 29486899) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID29486899
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCOc1ccc2c(COC(=O)c3cnc(SC)n3-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O5S/c1-27-16-8-9-17-14(10-20(25)29-19(17)11-16)13-28-21(26)18-12-23-22(30-2)24(18)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
InChIKeyIXAMTPGNUMNWAT-UHFFFAOYSA-N
XLogP4.07
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.07
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-methylsulfanylpyridine-3-carboxylate
CID 5197110
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469232
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8852922
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4802061

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 29486899) is (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is COc1ccc2c(COC(=O)c3cnc(SC)n3-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is IXAMTPGNUMNWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-27-16-8-9-17-14(10-20(25)29-19(17)11-16)13-28-21(26)18-12-23-22(30-2)24(18)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 4.07, 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-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 29486899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).