N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide

C17H9ClN2O3S2 — CID 5196279

IUPACN-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc2sc3ccccc3c2s1
InChIInChI=1S/C17H9ClN2O3S2/c18-9-5-6-11(12(7-9)20(22)23)19-17(21)15-8-14-16(25-15)10-3-1-2-4-13(10)24-14/h1-8H,(H,19,21)
InChIKeyMHICSWJOJUZPGP-UHFFFAOYSA-N
MW388.86 g/mol
LogP5.93
Rot. Bonds3

About N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide

N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide (PubChem CID 5196279) has the molecular formula C17H9ClN2O3S2 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide
PubChem CID5196279
Molecular FormulaC17H9ClN2O3S2
Molecular Weight388.86 g/mol
Exact Mass387.97
IUPAC NameN-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc2sc3ccccc3c2s1
InChIInChI=1S/C17H9ClN2O3S2/c18-9-5-6-11(12(7-9)20(22)23)19-17(21)15-8-14-16(25-15)10-3-1-2-4-13(10)24-14/h1-8H,(H,19,21)
InChIKeyMHICSWJOJUZPGP-UHFFFAOYSA-N
XLogP5.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.86
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607020
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CID 110476480
4-chloro-N-(4-chloro-2-nitrophenyl)pyridine-2-carboxamide
CID 60705527
N-(4-chloro-2-nitrophenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 7693080
5-chloro-N-(2-hydroxyphenyl)-4-nitrothiophene-2-carboxamide
CID 84575839
5-chloro-4-nitro-N-(2,3,4-trifluorophenyl)thiophene-2-carboxamide
CID 84576319
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CID 4948406
1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea
CID 91621927
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
N-(4-chloro-2-nitrophenyl)-3-methoxynaphthalene-2-carboxamide
CID 2833332
N-(4-chloro-2-nitrophenyl)-4-cyanobenzamide
CID 103601732
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CID 104897258

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide (CID 5196279) is N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide is O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc2sc3ccccc3c2s1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide?
The InChIKey is MHICSWJOJUZPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN2O3S2/c18-9-5-6-11(12(7-9)20(22)23)19-17(21)15-8-14-16(25-15)10-3-1-2-4-13(10)24-14/h1-8H,(H,19,21).
What are the key properties of N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide?
N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide is sourced from PubChem (CID 5196279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).