2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide

C24H14N4O7S2 — CID 154632324

IUPAC2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])s1)c1ccc2c(c1)Cc1ccc(C(=O)Nc3ccc([N+](=O)[O-])s3)cc1C2=O
InChIInChI=1S/C24H14N4O7S2/c29-22-16-4-3-13(23(30)25-18-5-7-20(36-18)27(32)33)10-15(16)9-12-1-2-14(11-17(12)22)24(31)26-19-6-8-21(37-19)28(34)35/h1-8,10-11H,9H2,(H,25,30)(H,26,31)
InChIKeyCUUCMACSAVLEFS-UHFFFAOYSA-N
MW534.53 g/mol
LogP5.27
Rot. Bonds6

About 2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide

2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide (PubChem CID 154632324) has the molecular formula C24H14N4O7S2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide
PubChem CID154632324
Molecular FormulaC24H14N4O7S2
Molecular Weight534.53 g/mol
Exact Mass534.03
IUPAC Name2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])s1)c1ccc2c(c1)Cc1ccc(C(=O)Nc3ccc([N+](=O)[O-])s3)cc1C2=O
InChIInChI=1S/C24H14N4O7S2/c29-22-16-4-3-13(23(30)25-18-5-7-20(36-18)27(32)33)10-15(16)9-12-1-2-14(11-17(12)22)24(31)26-19-6-8-21(37-19)28(34)35/h1-8,10-11H,9H2,(H,25,30)(H,26,31)
InChIKeyCUUCMACSAVLEFS-UHFFFAOYSA-N
XLogP5.27
TPSA161.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide
CID 154630141
1-(5-nitrothiophen-2-yl)-3-phenylurea
CID 121219125
2-N,6-N-bis(5-aminothiophen-2-yl)-9,10-dihydroacridine-2,6-dicarboxamide
CID 151844776
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
CID 5207304
N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
CID 3422751
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
N-(2-methyl-3-nitrophenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9011538
10-oxo-9H-anthracene-2,6-disulfonic acid
CID 169091723
5-nitro-N-(thiolan-3-yl)thiophen-2-amine
CID 131056999
N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997874
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23097917
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide (CID 154632324) is 2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide is O=C(Nc1ccc([N+](=O)[O-])s1)c1ccc2c(c1)Cc1ccc(C(=O)Nc3ccc([N+](=O)[O-])s3)cc1C2=O.
What is the InChIKey of 2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide?
The InChIKey is CUUCMACSAVLEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O7S2/c29-22-16-4-3-13(23(30)25-18-5-7-20(36-18)27(32)33)10-15(16)9-12-1-2-14(11-17(12)22)24(31)26-19-6-8-21(37-19)28(34)35/h1-8,10-11H,9H2,(H,25,30)(H,26,31).
What are the key properties of 2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide?
2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide has a molecular weight of 534.53 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide is sourced from PubChem (CID 154632324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).