2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C19H24N2O5S — CID 60508730

IUPAC2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc2c(CN(C)CC(=O)NC3CCS(=O)(=O)C3)cc(=O)oc2c1C
InChIInChI=1S/C19H24N2O5S/c1-12-4-5-16-14(8-18(23)26-19(16)13(12)2)9-21(3)10-17(22)20-15-6-7-27(24,25)11-15/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,20,22)
InChIKeyCNWBJIWWLGFXEZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.14
Rot. Bonds5

About 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 60508730) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID60508730
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc2c(CN(C)CC(=O)NC3CCS(=O)(=O)C3)cc(=O)oc2c1C
InChIInChI=1S/C19H24N2O5S/c1-12-4-5-16-14(8-18(23)26-19(16)13(12)2)9-21(3)10-17(22)20-15-6-7-27(24,25)11-15/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,20,22)
InChIKeyCNWBJIWWLGFXEZ-UHFFFAOYSA-N
XLogP1.14
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9196797
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4818836
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 51261102
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736191
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 96556991
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27097814
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 47107220
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
N-cyclopropyl-2-[(7-methoxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 9053292
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40816265
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiophene-2-carboxamide
CID 30789391
N-cyclopropyl-2-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]acetamide
CID 9053294

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 60508730) is 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1ccc2c(CN(C)CC(=O)NC3CCS(=O)(=O)C3)cc(=O)oc2c1C.
What is the InChIKey of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is CNWBJIWWLGFXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-12-4-5-16-14(8-18(23)26-19(16)13(12)2)9-21(3)10-17(22)20-15-6-7-27(24,25)11-15/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,20,22).
What are the key properties of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 60508730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).