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

C28H20N2O5S — CID 18913147

IUPACN-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H20N2O5S/c1-16(36-18-8-4-7-17(15-18)29-28(34)23-13-6-14-35-23)27(33)30-22-12-5-11-21-24(22)26(32)20-10-3-2-9-19(20)25(21)31/h2-16H,1H3,(H,29,34)(H,30,33)
InChIKeyZPPLYGWVTGHUMK-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.43
Rot. Bonds6

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

N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 18913147) has the molecular formula C28H20N2O5S and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
PubChem CID18913147
Molecular FormulaC28H20N2O5S
Molecular Weight496.54 g/mol
Exact Mass496.11
IUPAC NameN-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H20N2O5S/c1-16(36-18-8-4-7-17(15-18)29-28(34)23-13-6-14-35-23)27(33)30-22-12-5-11-21-24(22)26(32)20-10-3-2-9-19(20)25(21)31/h2-16H,1H3,(H,29,34)(H,30,33)
InChIKeyZPPLYGWVTGHUMK-UHFFFAOYSA-N
XLogP5.43
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
N-[3-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913138
N-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904422
N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904419
N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 21167466
N-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913151
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-[(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
N-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 22777979
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]furan-2-carboxamide
CID 19318751
N-(2-bromophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905829

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide (CID 18913147) is N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide is CC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is ZPPLYGWVTGHUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O5S/c1-16(36-18-8-4-7-17(15-18)29-28(34)23-13-6-14-35-23)27(33)30-22-12-5-11-21-24(22)26(32)20-10-3-2-9-19(20)25(21)31/h2-16H,1H3,(H,29,34)(H,30,33).
What are the key properties of N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide?
N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]furan-2-carboxamide is sourced from PubChem (CID 18913147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).