N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

C31H24N2O6S — CID 21169719

IUPACN-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C31H24N2O6S/c1-38-24-11-6-12-25(39-2)28(24)31(37)32-18-13-15-19(16-14-18)40-17-26(34)33-23-10-5-9-22-27(23)30(36)21-8-4-3-7-20(21)29(22)35/h3-16H,17H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyPZKOAFVEPBQSMF-UHFFFAOYSA-N
MW552.61 g/mol
LogP5.46
Rot. Bonds8

About N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 21169719) has the molecular formula C31H24N2O6S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID21169719
Molecular FormulaC31H24N2O6S
Molecular Weight552.61 g/mol
Exact Mass552.14
IUPAC NameN-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C31H24N2O6S/c1-38-24-11-6-12-25(39-2)28(24)31(37)32-18-13-15-19(16-14-18)40-17-26(34)33-23-10-5-9-22-27(23)30(36)21-8-4-3-7-20(21)29(22)35/h3-16H,17H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyPZKOAFVEPBQSMF-UHFFFAOYSA-N
XLogP5.46
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784826
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 23100673
2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099063
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168831
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
2,6-dimethoxy-N-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22780728
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 19298845
2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18907944
2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 22778655
N-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19630801
8-[[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786561
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298485

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 21169719) is N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1ccc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is PZKOAFVEPBQSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O6S/c1-38-24-11-6-12-25(39-2)28(24)31(37)32-18-13-15-19(16-14-18)40-17-26(34)33-23-10-5-9-22-27(23)30(36)21-8-4-3-7-20(21)29(22)35/h3-16H,17H2,1-2H3,(H,32,37)(H,33,34).
What are the key properties of N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 552.61 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 21169719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).