N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

C22H21NO6S — CID 41069073

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESCN(C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H21NO6S/c1-23(16-9-10-30(26,27)14-16)21(24)13-28-17-7-8-18-19(15-5-3-2-4-6-15)12-22(25)29-20(18)11-17/h2-8,11-12,16H,9-10,13-14H2,1H3/t16-/m0/s1
InChIKeyMWHNAALZJOOLDY-INIZCTEOSA-N
MW427.48 g/mol
LogP2.48
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (PubChem CID 41069073) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
PubChem CID41069073
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESCN(C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H21NO6S/c1-23(16-9-10-30(26,27)14-16)21(24)13-28-17-7-8-18-19(15-5-3-2-4-6-15)12-22(25)29-20(18)11-17/h2-8,11-12,16H,9-10,13-14H2,1H3/t16-/m0/s1
InChIKeyMWHNAALZJOOLDY-INIZCTEOSA-N
XLogP2.48
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 40816162
methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 41069268
7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 24578321
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide
CID 41290706
2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40798409
7-ethoxy-4-phenylchromen-2-one
CID 678937
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 41290711
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755800

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (CID 41069073) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is CN(C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The InChIKey is MWHNAALZJOOLDY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-23(16-9-10-30(26,27)14-16)21(24)13-28-17-7-8-18-19(15-5-3-2-4-6-15)12-22(25)29-20(18)11-17/h2-8,11-12,16H,9-10,13-14H2,1H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide has a molecular weight of 427.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is sourced from PubChem (CID 41069073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).