3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide

C17H12Cl2N2OS — CID 4150513

IUPAC3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NN=Cc3cccc(Cl)c3)sc2c1
InChIInChI=1S/C17H12Cl2N2OS/c1-10-5-6-13-14(7-10)23-16(15(13)19)17(22)21-20-9-11-3-2-4-12(18)8-11/h2-9H,1H3,(H,21,22)
InChIKeyITJYMFSGWBWSLZ-UHFFFAOYSA-N
MW363.27 g/mol
LogP5.28
Rot. Bonds3

About 3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 4150513) has the molecular formula C17H12Cl2N2OS and a molecular weight of 363.27 g/mol. Its IUPAC name is 3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID4150513
Molecular FormulaC17H12Cl2N2OS
Molecular Weight363.27 g/mol
Exact Mass362.00
IUPAC Name3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NN=Cc3cccc(Cl)c3)sc2c1
InChIInChI=1S/C17H12Cl2N2OS/c1-10-5-6-13-14(7-10)23-16(15(13)19)17(22)21-20-9-11-3-2-4-12(18)8-11/h2-9H,1H3,(H,21,22)
InChIKeyITJYMFSGWBWSLZ-UHFFFAOYSA-N
XLogP5.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5416445
3-chloro-N-[(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4260375
3-chloro-N-[(Z)-(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6051021
methyl 4-[[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoate
CID 4609140
3-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 3660779
3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5084932
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 135684598
3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6080009
2-chloro-N-[(3-chlorophenyl)methylideneamino]-4-methylbenzamide
CID 71952071
3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5011440
3,5-dichloro-N-[(E)-(3-phenoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11037566

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide (CID 4150513) is 3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NN=Cc3cccc(Cl)c3)sc2c1.
What is the InChIKey of 3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is ITJYMFSGWBWSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2OS/c1-10-5-6-13-14(7-10)23-16(15(13)19)17(22)21-20-9-11-3-2-4-12(18)8-11/h2-9H,1H3,(H,21,22).
What are the key properties of 3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 363.27 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4150513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).