2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C21H27NO6S — CID 51971846

IUPAC2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc12
InChIInChI=1S/C21H27NO6S/c1-4-5-6-15-11-20(24)28-21-14(2)18(8-7-17(15)21)27-12-19(23)22(3)16-9-10-29(25,26)13-16/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3/t16-/m1/s1
InChIKeyNZOOCXJNQGBJMM-MRXNPFEDSA-N
MW421.52 g/mol
LogP2.47
Rot. Bonds7

About 2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 51971846) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID51971846
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc12
InChIInChI=1S/C21H27NO6S/c1-4-5-6-15-11-20(24)28-21-14(2)18(8-7-17(15)21)27-12-19(23)22(3)16-9-10-29(25,26)13-16/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3/t16-/m1/s1
InChIKeyNZOOCXJNQGBJMM-MRXNPFEDSA-N
XLogP2.47
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.47
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-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 51971425
N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 171911212
7-[2-[(1S,4aS,8aS)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-butyl-8-methylchromen-2-one
CID 40884534
methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 41069268
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17438542
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
2-[8-(2-amino-2-oxoethoxy)-4-butyl-2-oxochromen-7-yl]oxyacetamide
CID 166604078
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 41069073
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970699
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 26008044
N-[3-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42235304

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 51971846) is 2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc12.
What is the InChIKey of 2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is NZOOCXJNQGBJMM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-4-5-6-15-11-20(24)28-21-14(2)18(8-7-17(15)21)27-12-19(23)22(3)16-9-10-29(25,26)13-16/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 421.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 51971846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).