N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide

C30H22N2O4S — CID 19298845

IUPACN-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C30H22N2O4S/c1-18-8-2-3-11-21(18)30(36)31-19-9-6-10-20(16-19)37-17-26(33)32-25-15-7-14-24-27(25)29(35)23-13-5-4-12-22(23)28(24)34/h2-16H,17H2,1H3,(H,31,36)(H,32,33)
InChIKeyNZGAWDADTWFZIN-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.75
Rot. Bonds6

About N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide

N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 19298845) has the molecular formula C30H22N2O4S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
PubChem CID19298845
Molecular FormulaC30H22N2O4S
Molecular Weight506.58 g/mol
Exact Mass506.13
IUPAC NameN-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C30H22N2O4S/c1-18-8-2-3-11-21(18)30(36)31-19-9-6-10-20(16-19)37-17-26(33)32-25-15-7-14-24-27(25)29(35)23-13-5-4-12-22(23)28(24)34/h2-16H,17H2,1H3,(H,31,36)(H,32,33)
InChIKeyNZGAWDADTWFZIN-UHFFFAOYSA-N
XLogP5.75
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 19298827
methyl 2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18906521
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895638
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298485
N-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906524
2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784826
N-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906516
N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906483
3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21169719
N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19320561
8-[[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897360

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide (CID 19298845) is N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is NZGAWDADTWFZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O4S/c1-18-8-2-3-11-21(18)30(36)31-19-9-6-10-20(16-19)37-17-26(33)32-25-15-7-14-24-27(25)29(35)23-13-5-4-12-22(23)28(24)34/h2-16H,17H2,1H3,(H,31,36)(H,32,33).
What are the key properties of N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 506.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 19298845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).