2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C19H23NO7S — CID 40918188

IUPAC2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCOc1cc(OC)c2c(C)c(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1
InChIInChI=1S/C19H23NO7S/c1-11-14(9-17(21)20(2)12-5-6-28(23,24)10-12)19(22)27-16-8-13(25-3)7-15(26-4)18(11)16/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1
InChIKeyHDEHURBABWKWLW-GFCCVEGCSA-N
MW409.46 g/mol
LogP1.31
Rot. Bonds5

About 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 40918188) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID40918188
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Name2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCOc1cc(OC)c2c(C)c(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1
InChIInChI=1S/C19H23NO7S/c1-11-14(9-17(21)20(2)12-5-6-28(23,24)10-12)19(22)27-16-8-13(25-3)7-15(26-4)18(11)16/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1
InChIKeyHDEHURBABWKWLW-GFCCVEGCSA-N
XLogP1.31
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 41069268
2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41062251
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110767252
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-methylbenzamide
CID 7259614
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492
2-(2-chloro-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110769973
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
CID 40947046
2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid
CID 3791578
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
N-(3-chlorophenyl)-2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4970017
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 40918188) is 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is COc1cc(OC)c2c(C)c(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1.
What is the InChIKey of 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is HDEHURBABWKWLW-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-11-14(9-17(21)20(2)12-5-6-28(23,24)10-12)19(22)27-16-8-13(25-3)7-15(26-4)18(11)16/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1.
What are the key properties of 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 409.46 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 40918188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).