5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide

C20H12N4O6S — CID 5200659

IUPAC5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H12N4O6S/c25-20(19-10-13-9-15(24(28)29)4-7-18(13)31-19)22-21-11-16-5-6-17(30-16)12-2-1-3-14(8-12)23(26)27/h1-11H,(H,22,25)
InChIKeyKLEUXPVXRMYWIS-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.74
Rot. Bonds6

About 5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide

5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 5200659) has the molecular formula C20H12N4O6S and a molecular weight of 436.41 g/mol. Its IUPAC name is 5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID5200659
Molecular FormulaC20H12N4O6S
Molecular Weight436.41 g/mol
Exact Mass436.05
IUPAC Name5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H12N4O6S/c25-20(19-10-13-9-15(24(28)29)4-7-18(13)31-19)22-21-11-16-5-6-17(30-16)12-2-1-3-14(8-12)23(26)27/h1-11H,(H,22,25)
InChIKeyKLEUXPVXRMYWIS-UHFFFAOYSA-N
XLogP4.74
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6299244
N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4656499
3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846741
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 831247
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351713
5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6272850
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 5200659) is 5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is O=C(NN=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is KLEUXPVXRMYWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O6S/c25-20(19-10-13-9-15(24(28)29)4-7-18(13)31-19)22-21-11-16-5-6-17(30-16)12-2-1-3-14(8-12)23(26)27/h1-11H,(H,22,25).
What are the key properties of 5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 436.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5200659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).