N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C20H11Cl2N3O4S — CID 4656499

IUPACN-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H11Cl2N3O4S/c21-15-4-1-11(8-16(15)22)17-5-3-14(29-17)10-23-24-20(26)19-9-12-7-13(25(27)28)2-6-18(12)30-19/h1-10H,(H,24,26)
InChIKeyJHIOWGHIYKBCGE-UHFFFAOYSA-N
MW460.30 g/mol
LogP6.14
Rot. Bonds5

About N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 4656499) has the molecular formula C20H11Cl2N3O4S and a molecular weight of 460.30 g/mol. Its IUPAC name is N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID4656499
Molecular FormulaC20H11Cl2N3O4S
Molecular Weight460.30 g/mol
Exact Mass458.98
IUPAC NameN-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H11Cl2N3O4S/c21-15-4-1-11(8-16(15)22)17-5-3-14(29-17)10-23-24-20(26)19-9-12-7-13(25(27)28)2-6-18(12)30-19/h1-10H,(H,24,26)
InChIKeyJHIOWGHIYKBCGE-UHFFFAOYSA-N
XLogP6.14
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.30
LogP ≤ 56.14
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

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
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
2-chloro-5-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126053844
N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 18530001
2-chloro-4-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126050897
N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6177778
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 5497492
methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5430133

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 4656499) is N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is O=C(NN=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is JHIOWGHIYKBCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O4S/c21-15-4-1-11(8-16(15)22)17-5-3-14(29-17)10-23-24-20(26)19-9-12-7-13(25(27)28)2-6-18(12)30-19/h1-10H,(H,24,26).
What are the key properties of N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 460.30 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4656499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).