[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

C30H22N2O8S — CID 4299184

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C30H22N2O8S/c1-38-22-13-19(21(14-23(22)39-2)32-29(36)24-11-6-12-41-24)30(37)40-15-25(33)31-20-10-5-9-18-26(20)28(35)17-8-4-3-7-16(17)27(18)34/h3-14H,15H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyPPENOARBGFIKJO-UHFFFAOYSA-N
MW570.58 g/mol
LogP4.59
Rot. Bonds8

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 4299184) has the molecular formula C30H22N2O8S and a molecular weight of 570.58 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
PubChem CID4299184
Molecular FormulaC30H22N2O8S
Molecular Weight570.58 g/mol
Exact Mass570.11
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C30H22N2O8S/c1-38-22-13-19(21(14-23(22)39-2)32-29(36)24-11-6-12-41-24)30(37)40-15-25(33)31-20-10-5-9-18-26(20)28(35)17-8-4-3-7-16(17)27(18)34/h3-14H,15H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyPPENOARBGFIKJO-UHFFFAOYSA-N
XLogP4.59
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate with MolForge

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2530909
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23849455
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 25037754
(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23878484
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23966770
N-[2-[(2-aminoacetyl)amino]-4,5-dimethoxyphenyl]thiophene-2-carboxamide
CID 39184898
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2448127
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18162351
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4170376
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2460043
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 3592243

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (CID 4299184) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1OC.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The InChIKey is PPENOARBGFIKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O8S/c1-38-22-13-19(21(14-23(22)39-2)32-29(36)24-11-6-12-41-24)30(37)40-15-25(33)31-20-10-5-9-18-26(20)28(35)17-8-4-3-7-16(17)27(18)34/h3-14H,15H2,1-2H3,(H,31,33)(H,32,36).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 570.58 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 4299184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).