6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide

C24H20ClN3O4S — CID 34315623

IUPAC6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)c1ccc2c(Cl)c(C(=O)N/N=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)sc2c1
InChIInChI=1S/C24H20ClN3O4S/c1-24(2,3)15-6-10-18-20(12-15)33-22(21(18)25)23(29)27-26-13-17-9-11-19(32-17)14-4-7-16(8-5-14)28(30)31/h4-13H,1-3H3,(H,27,29)/b26-13-
InChIKeyPSRYFSDAZPJSKH-ZMFRSBBQSA-N
MW481.96 g/mol
LogP6.78
Rot. Bonds5

About 6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide

6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 34315623) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is 6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID34315623
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Name6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)c1ccc2c(Cl)c(C(=O)N/N=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)sc2c1
InChIInChI=1S/C24H20ClN3O4S/c1-24(2,3)15-6-10-18-20(12-15)33-22(21(18)25)23(29)27-26-13-17-9-11-19(32-17)14-4-7-16(8-5-14)28(30)31/h4-13H,1-3H3,(H,27,29)/b26-13-
InChIKeyPSRYFSDAZPJSKH-ZMFRSBBQSA-N
XLogP6.78
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6874702
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5349799
N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4656499
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215771
2-(4-tert-butylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6898636
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488
methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5430133
3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide
CID 17217235
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
3-iodo-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846761
5-nitro-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6299244

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 34315623) is 6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is CC(C)(C)c1ccc2c(Cl)c(C(=O)N/N=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)sc2c1.
What is the InChIKey of 6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is PSRYFSDAZPJSKH-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-24(2,3)15-6-10-18-20(12-15)33-22(21(18)25)23(29)27-26-13-17-9-11-19(32-17)14-4-7-16(8-5-14)28(30)31/h4-13H,1-3H3,(H,27,29)/b26-13-.
What are the key properties of 6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide?
6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 481.96 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 34315623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).