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

C31H24N2O4S — CID 19298827

IUPACN-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(SC(C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C31H24N2O4S/c1-18-9-3-4-12-22(18)31(37)32-20-10-7-11-21(17-20)38-19(2)30(36)33-26-16-8-15-25-27(26)29(35)24-14-6-5-13-23(24)28(25)34/h3-17,19H,1-2H3,(H,32,37)(H,33,36)
InChIKeyYIODMAPAHJDTLH-UHFFFAOYSA-N
MW520.61 g/mol
LogP6.14
Rot. Bonds6

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

N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 19298827) has the molecular formula C31H24N2O4S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
PubChem CID19298827
Molecular FormulaC31H24N2O4S
Molecular Weight520.61 g/mol
Exact Mass520.15
IUPAC NameN-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(SC(C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C31H24N2O4S/c1-18-9-3-4-12-22(18)31(37)32-20-10-7-11-21(17-20)38-19(2)30(36)33-26-16-8-15-25-27(26)29(35)24-14-6-5-13-23(24)28(25)34/h3-17,19H,1-2H3,(H,32,37)(H,33,36)
InChIKeyYIODMAPAHJDTLH-UHFFFAOYSA-N
XLogP6.14
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.14
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-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906422
N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913147
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 19298845
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906417
N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 21167466
2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 21170731
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19712664
2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895607
N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18900356
N-[(E)-3-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19319895
2-methyl-N-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900370

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (CID 19298827) is N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(SC(C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is YIODMAPAHJDTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O4S/c1-18-9-3-4-12-22(18)31(37)32-20-10-7-11-21(17-20)38-19(2)30(36)33-26-16-8-15-25-27(26)29(35)24-14-6-5-13-23(24)28(25)34/h3-17,19H,1-2H3,(H,32,37)(H,33,36).
What are the key properties of N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 520.61 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 19298827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).