3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide

C17H11Cl2N3O4S — CID 4150525

IUPAC3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NN=Cc3cc([N+](=O)[O-])ccc3Cl)sc2c1
InChIInChI=1S/C17H11Cl2N3O4S/c1-26-11-3-4-12-14(7-11)27-16(15(12)19)17(23)21-20-8-9-6-10(22(24)25)2-5-13(9)18/h2-8H,1H3,(H,21,23)
InChIKeyFXIGPWFLDXRPLK-UHFFFAOYSA-N
MW424.27 g/mol
LogP4.89
Rot. Bonds5

About 3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 4150525) has the molecular formula C17H11Cl2N3O4S and a molecular weight of 424.27 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID4150525
Molecular FormulaC17H11Cl2N3O4S
Molecular Weight424.27 g/mol
Exact Mass422.98
IUPAC Name3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NN=Cc3cc([N+](=O)[O-])ccc3Cl)sc2c1
InChIInChI=1S/C17H11Cl2N3O4S/c1-26-11-3-4-12-14(7-11)27-16(15(12)19)17(23)21-20-8-9-6-10(22(24)25)2-5-13(9)18/h2-8H,1H3,(H,21,23)
InChIKeyFXIGPWFLDXRPLK-UHFFFAOYSA-N
XLogP4.89
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 54.89
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-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018443
[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3396585
3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide
CID 17217235
3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 19225687
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 135644233
3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 1013795
N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3613898
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 3964836
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135822128
N-[(2-chloro-5-nitrophenyl)methylideneamino]-4-(2-methylpropoxy)benzamide
CID 4929895

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide (CID 4150525) is 3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NN=Cc3cc([N+](=O)[O-])ccc3Cl)sc2c1.
What is the InChIKey of 3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is FXIGPWFLDXRPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O4S/c1-26-11-3-4-12-14(7-11)27-16(15(12)19)17(23)21-20-8-9-6-10(22(24)25)2-5-13(9)18/h2-8H,1H3,(H,21,23).
What are the key properties of 3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 424.27 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4150525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).