2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide

C48H28N4O8S — CID 53431510

IUPAC2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide
SMILESO=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(C(=O)Nc4cccc5c4C(=O)c4cccc(NC(=O)c6ccccc6)c4C5=O)s3)c1C2=O)c1ccccc1
InChIInChI=1S/C48H28N4O8S/c53-41-29-17-9-21-33(39(29)43(55)27-15-7-19-31(37(27)41)49-45(57)25-11-3-1-4-12-25)51-47(59)35-23-24-36(61-35)48(60)52-34-22-10-18-30-40(34)44(56)28-16-8-20-32(38(28)42(30)54)50-46(58)26-13-5-2-6-14-26/h1-24H,(H,49,57)(H,50,58)(H,51,59)(H,52,60)
InChIKeyRNDNNQUALPYABR-UHFFFAOYSA-N
MW820.84 g/mol
LogP8.31
Rot. Bonds8

About 2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide

2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide (PubChem CID 53431510) has the molecular formula C48H28N4O8S and a molecular weight of 820.84 g/mol. Its IUPAC name is 2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide
PubChem CID53431510
Molecular FormulaC48H28N4O8S
Molecular Weight820.84 g/mol
Exact Mass820.16
IUPAC Name2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide
SMILESO=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(C(=O)Nc4cccc5c4C(=O)c4cccc(NC(=O)c6ccccc6)c4C5=O)s3)c1C2=O)c1ccccc1
InChIInChI=1S/C48H28N4O8S/c53-41-29-17-9-21-33(39(29)43(55)27-15-7-19-31(37(27)41)49-45(57)25-11-3-1-4-12-25)51-47(59)35-23-24-36(61-35)48(60)52-34-22-10-18-30-40(34)44(56)28-16-8-20-32(38(28)42(30)54)50-46(58)26-13-5-2-6-14-26/h1-24H,(H,49,57)(H,50,58)(H,51,59)(H,52,60)
InChIKeyRNDNNQUALPYABR-UHFFFAOYSA-N
XLogP8.31
TPSA184.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.84
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide (CID 53431510) is 2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide is O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(C(=O)Nc4cccc5c4C(=O)c4cccc(NC(=O)c6ccccc6)c4C5=O)s3)c1C2=O)c1ccccc1.
What is the InChIKey of 2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide?
The InChIKey is RNDNNQUALPYABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O8S/c53-41-29-17-9-21-33(39(29)43(55)27-15-7-19-31(37(27)41)49-45(57)25-11-3-1-4-12-25)51-47(59)35-23-24-36(61-35)48(60)52-34-22-10-18-30-40(34)44(56)28-16-8-20-32(38(28)42(30)54)50-46(58)26-13-5-2-6-14-26/h1-24H,(H,49,57)(H,50,58)(H,51,59)(H,52,60).
What are the key properties of 2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide?
2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide has a molecular weight of 820.84 g/mol, XLogP of 8.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 53431510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).