5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide

C17H10F3N3O3S — CID 6272850

IUPAC5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C\c1cccc(C(F)(F)F)c1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C17H10F3N3O3S/c18-17(19,20)12-3-1-2-10(6-12)9-21-22-16(24)15-8-11-7-13(23(25)26)4-5-14(11)27-15/h1-9H,(H,22,24)/b21-9-
InChIKeyFMFPSWGHLBOTHN-NKVSQWTQSA-N
MW393.35 g/mol
LogP4.59
Rot. Bonds4

About 5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide

5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6272850) has the molecular formula C17H10F3N3O3S and a molecular weight of 393.35 g/mol. Its IUPAC name is 5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6272850
Molecular FormulaC17H10F3N3O3S
Molecular Weight393.35 g/mol
Exact Mass393.04
IUPAC Name5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C\c1cccc(C(F)(F)F)c1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C17H10F3N3O3S/c18-17(19,20)12-3-1-2-10(6-12)9-21-22-16(24)15-8-11-7-13(23(25)26)4-5-14(11)27-15/h1-9H,(H,22,24)/b21-9-
InChIKeyFMFPSWGHLBOTHN-NKVSQWTQSA-N
XLogP4.59
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3428402
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-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4002276
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4587824
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3917184
5-nitro-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6299244
5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 5200659

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 6272850) is 5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1cccc(C(F)(F)F)c1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is FMFPSWGHLBOTHN-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H10F3N3O3S/c18-17(19,20)12-3-1-2-10(6-12)9-21-22-16(24)15-8-11-7-13(23(25)26)4-5-14(11)27-15/h1-9H,(H,22,24)/b21-9-.
What are the key properties of 5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 393.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6272850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).