4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C32H24N2O6S — CID 22785130

IUPAC4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c2ccccc2)cc1
InChIInChI=1S/C32H24N2O6S/c35-26(17-18-27(36)37)33-20-13-15-21(16-14-20)41-31(19-7-2-1-3-8-19)32(40)34-25-12-6-11-24-28(25)30(39)23-10-5-4-9-22(23)29(24)38/h1-16,31H,17-18H2,(H,33,35)(H,34,40)(H,36,37)
InChIKeyLKDCHZJRJUTMTA-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.74
Rot. Bonds9

About 4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22785130) has the molecular formula C32H24N2O6S and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID22785130
Molecular FormulaC32H24N2O6S
Molecular Weight564.62 g/mol
Exact Mass564.14
IUPAC Name4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c2ccccc2)cc1
InChIInChI=1S/C32H24N2O6S/c35-26(17-18-27(36)37)33-20-13-15-21(16-14-20)41-31(19-7-2-1-3-8-19)32(40)34-25-12-6-11-24-28(25)30(39)23-10-5-4-9-22(23)29(24)38/h1-16,31H,17-18H2,(H,33,35)(H,34,40)(H,36,37)
InChIKeyLKDCHZJRJUTMTA-UHFFFAOYSA-N
XLogP5.74
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(9,10-dioxoanthracen-1-yl)-2-phenylacetamide
CID 21171584
4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786389
4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897201
4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786414
4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786408
4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786434
N-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23097051
N-naphthalen-1-yl-2-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712560
4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22785128
N-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22780109
N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19712664
4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid
CID 18897250

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 22785130) is 4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(SC(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c2ccccc2)cc1.
What is the InChIKey of 4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is LKDCHZJRJUTMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O6S/c35-26(17-18-27(36)37)33-20-13-15-21(16-14-20)41-31(19-7-2-1-3-8-19)32(40)34-25-12-6-11-24-28(25)30(39)23-10-5-4-9-22(23)29(24)38/h1-16,31H,17-18H2,(H,33,35)(H,34,40)(H,36,37).
What are the key properties of 4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 564.62 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22785130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).