N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H21FN4O4S — CID 5233275

IUPACN-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H21FN4O4S/c1-2-13-33-24(15-37-19-10-7-17(29)8-11-19)31-32-28(33)38-16-25(34)30-18-9-12-22-23(14-18)27(36)21-6-4-3-5-20(21)26(22)35/h2-12,14H,1,13,15-16H2,(H,30,34)
InChIKeyIEGDMZIEONGKCW-UHFFFAOYSA-N
MW528.57 g/mol
LogP4.69
Rot. Bonds9

About N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5233275) has the molecular formula C28H21FN4O4S and a molecular weight of 528.57 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5233275
Molecular FormulaC28H21FN4O4S
Molecular Weight528.57 g/mol
Exact Mass528.13
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H21FN4O4S/c1-2-13-33-24(15-37-19-10-7-17(29)8-11-19)31-32-28(33)38-16-25(34)30-18-9-12-22-23(14-18)27(36)21-6-4-3-5-20(21)26(22)35/h2-12,14H,1,13,15-16H2,(H,30,34)
InChIKeyIEGDMZIEONGKCW-UHFFFAOYSA-N
XLogP4.69
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3592998
N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164486
N-(2,4-difluorophenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733350
2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 4516238
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3647321
2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3824255
2-[[5-[(4-tert-butylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19632859
N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4000487
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17269559
N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19212957
2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17304278
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 112784831

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5233275) is N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IEGDMZIEONGKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O4S/c1-2-13-33-24(15-37-19-10-7-17(29)8-11-19)31-32-28(33)38-16-25(34)30-18-9-12-22-23(14-18)27(36)21-6-4-3-5-20(21)26(22)35/h2-12,14H,1,13,15-16H2,(H,30,34).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 528.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5233275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).