6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one

C19H8N2O7S2 — CID 87235092

IUPAC6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2sc1=O)c1cc2cc([N+](=O)[O-])ccc2sc1=O
InChIInChI=1S/C19H8N2O7S2/c22-17(13-7-9-5-11(20(25)26)1-3-15(9)29-18(13)23)14-8-10-6-12(21(27)28)2-4-16(10)30-19(14)24/h1-8H
InChIKeyCNXCRXUGKABJAQ-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.88
Rot. Bonds4

About 6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one

6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one (PubChem CID 87235092) has the molecular formula C19H8N2O7S2 and a molecular weight of 440.41 g/mol. Its IUPAC name is 6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one.

Molecular Properties

Compound Name6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
PubChem CID87235092
Molecular FormulaC19H8N2O7S2
Molecular Weight440.41 g/mol
Exact Mass439.98
IUPAC Name6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2sc1=O)c1cc2cc([N+](=O)[O-])ccc2sc1=O
InChIInChI=1S/C19H8N2O7S2/c22-17(13-7-9-5-11(20(25)26)1-3-15(9)29-18(13)23)14-8-10-6-12(21(27)28)2-4-16(10)30-19(14)24/h1-8H
InChIKeyCNXCRXUGKABJAQ-UHFFFAOYSA-N
XLogP3.88
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
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

6-hydroxy-3-(6-hydroxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 67008060
3-(2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 67007318
CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
8-bromo-3-(8-bromo-6-nitro-2-oxothiochromene-3-carbonyl)-6-nitrothiochromen-2-one
CID 87235201
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CID 156804989
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
1-(5-nitro-1-benzothiophen-2-yl)pyrrolidine
CID 102086024
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
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N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7167005
N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17432330
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
The IUPAC name of 6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one (CID 87235092) is 6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one.
What is the SMILES notation for 6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
The canonical SMILES for 6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one is O=C(c1cc2cc([N+](=O)[O-])ccc2sc1=O)c1cc2cc([N+](=O)[O-])ccc2sc1=O.
What is the InChIKey of 6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
The InChIKey is CNXCRXUGKABJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8N2O7S2/c22-17(13-7-9-5-11(20(25)26)1-3-15(9)29-18(13)23)14-8-10-6-12(21(27)28)2-4-16(10)30-19(14)24/h1-8H.
What are the key properties of 6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one has a molecular weight of 440.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one is sourced from PubChem (CID 87235092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).