N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide

C24H19NO6S — CID 40961301

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
SMILESCc1c(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C24H19NO6S/c1-14-17-9-19-20(15-5-3-2-4-6-15)12-30-21(19)11-22(17)31-24(27)18(14)10-23(26)25-16-7-8-32(28,29)13-16/h2-9,11-12,16H,10,13H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyHLDOCIXQJOLLFR-MRXNPFEDSA-N
MW449.48 g/mol
LogP3.48
Rot. Bonds4

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide (PubChem CID 40961301) has the molecular formula C24H19NO6S and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
PubChem CID40961301
Molecular FormulaC24H19NO6S
Molecular Weight449.48 g/mol
Exact Mass449.09
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
SMILESCc1c(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C24H19NO6S/c1-14-17-9-19-20(15-5-3-2-4-6-15)12-30-21(19)11-22(17)31-24(27)18(14)10-23(26)25-16-7-8-32(28,29)13-16/h2-9,11-12,16H,10,13H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyHLDOCIXQJOLLFR-MRXNPFEDSA-N
XLogP3.48
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide (CID 40961301) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide is Cc1c(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide?
The InChIKey is HLDOCIXQJOLLFR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H19NO6S/c1-14-17-9-19-20(15-5-3-2-4-6-15)12-30-21(19)11-22(17)31-24(27)18(14)10-23(26)25-16-7-8-32(28,29)13-16/h2-9,11-12,16H,10,13H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide has a molecular weight of 449.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide is sourced from PubChem (CID 40961301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).