N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide

C31H24N2O4S — CID 21167466

IUPACN-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)c1
InChIInChI=1S/C31H24N2O4S/c1-18-7-5-8-20(17-18)31(37)32-21-13-15-22(16-14-21)38-19(2)30(36)33-26-12-6-11-25-27(26)29(35)24-10-4-3-9-23(24)28(25)34/h3-17,19H,1-2H3,(H,32,37)(H,33,36)
InChIKeyCNLGPBBTHNCZJI-UHFFFAOYSA-N
MW520.61 g/mol
LogP6.14
Rot. Bonds6

About N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide

N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 21167466) has the molecular formula C31H24N2O4S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
PubChem CID21167466
Molecular FormulaC31H24N2O4S
Molecular Weight520.61 g/mol
Exact Mass520.15
IUPAC NameN-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)c1
InChIInChI=1S/C31H24N2O4S/c1-18-7-5-8-20(17-18)31(37)32-21-13-15-22(16-14-21)38-19(2)30(36)33-26-12-6-11-25-27(26)29(35)24-10-4-3-9-23(24)28(25)34/h3-17,19H,1-2H3,(H,32,37)(H,33,36)
InChIKeyCNLGPBBTHNCZJI-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-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19712664
2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 21170731
N-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22775346
N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 21169945
N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19715170
N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22780974
N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095314
N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 19298827
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095316
3-methyl-N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18906716
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19715398
N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19714885

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide (CID 21167466) is N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)c1.
What is the InChIKey of N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is CNLGPBBTHNCZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O4S/c1-18-7-5-8-20(17-18)31(37)32-21-13-15-22(16-14-21)38-19(2)30(36)33-26-12-6-11-25-27(26)29(35)24-10-4-3-9-23(24)28(25)34/h3-17,19H,1-2H3,(H,32,37)(H,33,36).
What are the key properties of N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-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-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 21167466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).