N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide

C18H14BrClN2O3S — CID 135684598

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2sc3cc(C)ccc3c2Cl)cc(Br)c1O
InChIInChI=1S/C18H14BrClN2O3S/c1-9-3-4-11-14(5-9)26-17(15(11)20)18(24)22-21-8-10-6-12(19)16(23)13(7-10)25-2/h3-8,23H,1-2H3,(H,22,24)/b21-8+
InChIKeyYGEFGFMGRCXXFH-ODCIPOBUSA-N
MW453.75 g/mol
LogP5.10
Rot. Bonds4

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 135684598) has the molecular formula C18H14BrClN2O3S and a molecular weight of 453.75 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID135684598
Molecular FormulaC18H14BrClN2O3S
Molecular Weight453.75 g/mol
Exact Mass451.96
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2sc3cc(C)ccc3c2Cl)cc(Br)c1O
InChIInChI=1S/C18H14BrClN2O3S/c1-9-3-4-11-14(5-9)26-17(15(11)20)18(24)22-21-8-10-6-12(19)16(23)13(7-10)25-2/h3-8,23H,1-2H3,(H,22,24)/b21-8+
InChIKeyYGEFGFMGRCXXFH-ODCIPOBUSA-N
XLogP5.10
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 135579559
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5416445
3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6080009
methyl 4-[[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoate
CID 4609140
3-chloro-N-[(Z)-(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6051021
3-chloro-N-[(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4260375
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
3-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 3660779
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 146025242
N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (CID 135684598) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is COc1cc(/C=N/NC(=O)c2sc3cc(C)ccc3c2Cl)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is YGEFGFMGRCXXFH-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H14BrClN2O3S/c1-9-3-4-11-14(5-9)26-17(15(11)20)18(24)22-21-8-10-6-12(19)16(23)13(7-10)25-2/h3-8,23H,1-2H3,(H,22,24)/b21-8+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 453.75 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135684598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).