(E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide

C25H19NO3S — CID 142149922

IUPAC(E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)Nc1ccc(Sc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H19NO3S/c1-3-15(2)25(29)26-19-13-14-20(30-16-9-5-4-6-10-16)22-21(19)23(27)17-11-7-8-12-18(17)24(22)28/h3-14H,1-2H3,(H,26,29)/b15-3+
InChIKeyUYYMXOPOBSHJDY-CRKCGEKBSA-N
MW413.50 g/mol
LogP5.52
Rot. Bonds4

About (E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide

(E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide (PubChem CID 142149922) has the molecular formula C25H19NO3S and a molecular weight of 413.50 g/mol. Its IUPAC name is (E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide
PubChem CID142149922
Molecular FormulaC25H19NO3S
Molecular Weight413.50 g/mol
Exact Mass413.11
IUPAC Name(E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)Nc1ccc(Sc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H19NO3S/c1-3-15(2)25(29)26-19-13-14-20(30-16-9-5-4-6-10-16)22-21(19)23(27)17-11-7-8-12-18(17)24(22)28/h3-14H,1-2H3,(H,26,29)/b15-3+
InChIKeyUYYMXOPOBSHJDY-CRKCGEKBSA-N
XLogP5.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-anilino-4-phenylsulfanylanthracene-9,10-dione
CID 154117825
N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide
CID 23400792
3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
CID 161004204
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
N-(4-acetyl-9,10-dioxoanthracen-1-yl)acetamide
CID 165362960
1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
CID 54202372
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
CID 163427506
1-(4-phenylphenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 71414553
N-(2-acetamidoethyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108515229
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
2-amino-N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide
CID 10402224

Frequently Asked Questions

What is the IUPAC name of (E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide?
The IUPAC name of (E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide (CID 142149922) is (E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide is C/C=C(\C)C(=O)Nc1ccc(Sc2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide?
The InChIKey is UYYMXOPOBSHJDY-CRKCGEKBSA-N. The full InChI is InChI=1S/C25H19NO3S/c1-3-15(2)25(29)26-19-13-14-20(30-16-9-5-4-6-10-16)22-21(19)23(27)17-11-7-8-12-18(17)24(22)28/h3-14H,1-2H3,(H,26,29)/b15-3+.
What are the key properties of (E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide?
(E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide is sourced from PubChem (CID 142149922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).