2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C26H25NO6S — CID 41062251

IUPAC2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1cc2oc(=O)c(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(C)c2c2occ(-c3ccccc3)c12
InChIInChI=1S/C26H25NO6S/c1-15-11-21-24(25-23(15)20(13-32-25)17-7-5-4-6-8-17)16(2)19(26(29)33-21)12-22(28)27(3)18-9-10-34(30,31)14-18/h4-8,11,13,18H,9-10,12,14H2,1-3H3/t18-/m1/s1
InChIKeyLYCRNIWXJDSGTL-GOSISDBHSA-N
MW479.55 g/mol
LogP4.01
Rot. Bonds4

About 2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 41062251) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID41062251
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1cc2oc(=O)c(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(C)c2c2occ(-c3ccccc3)c12
InChIInChI=1S/C26H25NO6S/c1-15-11-21-24(25-23(15)20(13-32-25)17-7-5-4-6-8-17)16(2)19(26(29)33-21)12-22(28)27(3)18-9-10-34(30,31)14-18/h4-8,11,13,18H,9-10,12,14H2,1-3H3/t18-/m1/s1
InChIKeyLYCRNIWXJDSGTL-GOSISDBHSA-N
XLogP4.01
TPSA97.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.01
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

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]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide
CID 40947046
methyl 2-[7-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 41069268
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 41069073
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110411840
N-[(2R)-2-hydroxy-2-phenylethyl]-2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetamide
CID 7096783
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110371797
2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41183645
2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110674873

Frequently Asked Questions

What is the IUPAC name of 2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 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) is 2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is Cc1cc2oc(=O)c(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(C)c2c2occ(-c3ccccc3)c12.
What is the InChIKey of 2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is LYCRNIWXJDSGTL-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-15-11-21-24(25-23(15)20(13-32-25)17-7-5-4-6-8-17)16(2)19(26(29)33-21)12-22(28)27(3)18-9-10-34(30,31)14-18/h4-8,11,13,18H,9-10,12,14H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 479.55 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 41062251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).