methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate

C20H23NO8S — CID 41069268

IUPACmethyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2oc1=O
InChIInChI=1S/C20H23NO8S/c1-12-15-5-4-14(8-17(15)29-20(24)16(12)9-19(23)27-3)28-10-18(22)21(2)13-6-7-30(25,26)11-13/h4-5,8,13H,6-7,9-11H2,1-3H3/t13-/m1/s1
InChIKeyVJYZQGXHCQWVLY-CYBMUJFWSA-N
MW437.47 g/mol
LogP0.84
Rot. Bonds6

About methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate

methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate (PubChem CID 41069268) has the molecular formula C20H23NO8S and a molecular weight of 437.47 g/mol. Its IUPAC name is methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
PubChem CID41069268
Molecular FormulaC20H23NO8S
Molecular Weight437.47 g/mol
Exact Mass437.11
IUPAC Namemethyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2oc1=O
InChIInChI=1S/C20H23NO8S/c1-12-15-5-4-14(8-17(15)29-20(24)16(12)9-19(23)27-3)28-10-18(22)21(2)13-6-7-30(25,26)11-13/h4-5,8,13H,6-7,9-11H2,1-3H3/t13-/m1/s1
InChIKeyVJYZQGXHCQWVLY-CYBMUJFWSA-N
XLogP0.84
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 7643711
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41156076
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41156073
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 41069073
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
CID 40947046
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40918188
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate (CID 41069268) is methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2oc1=O.
What is the InChIKey of methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The InChIKey is VJYZQGXHCQWVLY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23NO8S/c1-12-15-5-4-14(8-17(15)29-20(24)16(12)9-19(23)27-3)28-10-18(22)21(2)13-6-7-30(25,26)11-13/h4-5,8,13H,6-7,9-11H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate?
methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate has a molecular weight of 437.47 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 41069268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).