(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate

C23H17NO7S — CID 31734946

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
SMILESCOc1ccc2c(COC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc(=O)oc2c1
InChIInChI=1S/C23H17NO7S/c1-29-16-8-9-17-15(10-21(25)31-19(17)11-16)13-30-22(26)12-24-18-6-2-4-14-5-3-7-20(23(14)18)32(24,27)28/h2-11H,12-13H2,1H3
InChIKeyCAWGADFWYADFOI-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.21
Rot. Bonds5

About (7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate

(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate (PubChem CID 31734946) has the molecular formula C23H17NO7S and a molecular weight of 451.46 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
PubChem CID31734946
Molecular FormulaC23H17NO7S
Molecular Weight451.46 g/mol
Exact Mass451.07
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
SMILESCOc1ccc2c(COC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc(=O)oc2c1
InChIInChI=1S/C23H17NO7S/c1-29-16-8-9-17-15(10-21(25)31-19(17)11-16)13-30-22(26)12-24-18-6-2-4-14-5-3-7-20(23(14)18)32(24,27)28/h2-11H,12-13H2,1H3
InChIKeyCAWGADFWYADFOI-UHFFFAOYSA-N
XLogP3.21
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate with MolForge

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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-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 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648793
(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-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4693748
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(7-methoxy-2-oxochromen-4-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617757
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate (CID 31734946) is (7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate is COc1ccc2c(COC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The InChIKey is CAWGADFWYADFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO7S/c1-29-16-8-9-17-15(10-21(25)31-19(17)11-16)13-30-22(26)12-24-18-6-2-4-14-5-3-7-20(23(14)18)32(24,27)28/h2-11H,12-13H2,1H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate has a molecular weight of 451.46 g/mol, XLogP of 3.21, 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-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate is sourced from PubChem (CID 31734946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).