N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

C25H21NO3S — CID 16839014

IUPACN-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H21NO3S/c1-15(2)30-18-10-7-16(8-11-18)13-23(27)26-17-9-12-21-22(14-17)25(29)20-6-4-3-5-19(20)24(21)28/h3-12,14-15H,13H2,1-2H3,(H,26,27)
InChIKeyPPVJTDQKCHPXQK-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.14
Rot. Bonds5

About N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 16839014) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID16839014
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H21NO3S/c1-15(2)30-18-10-7-16(8-11-18)13-23(27)26-17-9-12-21-22(14-17)25(29)20-6-4-3-5-19(20)24(21)28/h3-12,14-15H,13H2,1-2H3,(H,26,27)
InChIKeyPPVJTDQKCHPXQK-UHFFFAOYSA-N
XLogP5.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839020
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7545109
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838774
2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 84553428
N-(2-methylpropyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 110771379
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115162345
N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 96663358
methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate
CID 71088026
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838708

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 16839014) is N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is PPVJTDQKCHPXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-15(2)30-18-10-7-16(8-11-18)13-23(27)26-17-9-12-21-22(14-17)25(29)20-6-4-3-5-19(20)24(21)28/h3-12,14-15H,13H2,1-2H3,(H,26,27).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 415.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 16839014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).