2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide

C23H12N4O7S3 — CID 154630141

IUPAC2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])s1)c1ccc2c(=O)c3cc(C(=O)Nc4ccc([N+](=O)[O-])s4)ccc3sc2c1
InChIInChI=1S/C23H12N4O7S3/c28-21-13-3-1-12(23(30)25-18-6-8-20(37-18)27(33)34)10-16(13)35-15-4-2-11(9-14(15)21)22(29)24-17-5-7-19(36-17)26(31)32/h1-10H,(H,24,29)(H,25,30)
InChIKeyOFWOYVYSDFIWPO-UHFFFAOYSA-N
MW552.57 g/mol
LogP5.86
Rot. Bonds6

About 2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide

2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide (PubChem CID 154630141) has the molecular formula C23H12N4O7S3 and a molecular weight of 552.57 g/mol. Its IUPAC name is 2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide
PubChem CID154630141
Molecular FormulaC23H12N4O7S3
Molecular Weight552.57 g/mol
Exact Mass551.99
IUPAC Name2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])s1)c1ccc2c(=O)c3cc(C(=O)Nc4ccc([N+](=O)[O-])s4)ccc3sc2c1
InChIInChI=1S/C23H12N4O7S3/c28-21-13-3-1-12(23(30)25-18-6-8-20(37-18)27(33)34)10-16(13)35-15-4-2-11(9-14(15)21)22(29)24-17-5-7-19(36-17)26(31)32/h1-10H,(H,24,29)(H,25,30)
InChIKeyOFWOYVYSDFIWPO-UHFFFAOYSA-N
XLogP5.86
TPSA161.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-N,6-N-bis[4-(4-nitroanilino)phenyl]-9-oxothioxanthene-2,6-dicarboxamide
CID 154630138
2-N,6-N-bis(5-nitrothiophen-2-yl)-10-oxo-9H-anthracene-2,6-dicarboxamide
CID 154632324
1-(5-nitrothiophen-2-yl)-3-phenylurea
CID 121219125
7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
CID 86587294
N-(9-oxothioxanthen-2-yl)-4-phenylbenzamide
CID 7313885
2-nitrothioxanthen-9-one
CID 12754955
9-oxothioxanthene-3-carboxamide
CID 10848607
7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid
CID 10567335
1-(4-nitrophenyl)-9-oxothioxanthene-3,6-dicarboxamide
CID 175055968
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide
CID 4902432
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide (CID 154630141) is 2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide is O=C(Nc1ccc([N+](=O)[O-])s1)c1ccc2c(=O)c3cc(C(=O)Nc4ccc([N+](=O)[O-])s4)ccc3sc2c1.
What is the InChIKey of 2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide?
The InChIKey is OFWOYVYSDFIWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N4O7S3/c28-21-13-3-1-12(23(30)25-18-6-8-20(37-18)27(33)34)10-16(13)35-15-4-2-11(9-14(15)21)22(29)24-17-5-7-19(36-17)26(31)32/h1-10H,(H,24,29)(H,25,30).
What are the key properties of 2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide?
2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide has a molecular weight of 552.57 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(5-nitrothiophen-2-yl)-9-oxothioxanthene-2,6-dicarboxamide is sourced from PubChem (CID 154630141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).