N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide

C25H27NO6S — CID 41290706

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide
SMILESCCCN(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C25H27NO6S/c1-3-12-26(19-11-13-33(29,30)16-19)23(27)15-31-20-9-10-21-22(14-20)32-17(2)24(25(21)28)18-7-5-4-6-8-18/h4-10,14,19H,3,11-13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyMWBZUZKSAQXRDU-IBGZPJMESA-N
MW469.56 g/mol
LogP3.57
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide (PubChem CID 41290706) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide
PubChem CID41290706
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide
SMILESCCCN(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C25H27NO6S/c1-3-12-26(19-11-13-33(29,30)16-19)23(27)15-31-20-9-10-21-22(14-20)32-17(2)24(25(21)28)18-7-5-4-6-8-18/h4-10,14,19H,3,11-13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyMWBZUZKSAQXRDU-IBGZPJMESA-N
XLogP3.57
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 41290711
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41156076
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41156073
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 24578321
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 41069073
N-cycloheptyl-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 9317092
N-(1,1-dioxothiolan-3-yl)-2-(3-methyl-4-propan-2-ylphenoxy)-N-propylacetamide
CID 78767804
2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 7643711
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-phenylacetamide
CID 7714067
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 78767226
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide (CID 41290706) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide is CCCN(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide?
The InChIKey is MWBZUZKSAQXRDU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27NO6S/c1-3-12-26(19-11-13-33(29,30)16-19)23(27)15-31-20-9-10-21-22(14-20)32-17(2)24(25(21)28)18-7-5-4-6-8-18/h4-10,14,19H,3,11-13,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide has a molecular weight of 469.56 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide is sourced from PubChem (CID 41290706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).