N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide

C23H16BrClN2O2S — CID 4612158

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1cc(Br)ccc1OCc1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H16BrClN2O2S/c24-17-10-11-19(29-14-15-6-2-1-3-7-15)16(12-17)13-26-27-23(28)22-21(25)18-8-4-5-9-20(18)30-22/h1-13H,14H2,(H,27,28)
InChIKeyIIGGZYXONYPFRX-UHFFFAOYSA-N
MW499.82 g/mol
LogP6.66
Rot. Bonds6

About N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide

N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 4612158) has the molecular formula C23H16BrClN2O2S and a molecular weight of 499.82 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID4612158
Molecular FormulaC23H16BrClN2O2S
Molecular Weight499.82 g/mol
Exact Mass497.98
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1cc(Br)ccc1OCc1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H16BrClN2O2S/c24-17-10-11-19(29-14-15-6-2-1-3-7-15)16(12-17)13-26-27-23(28)22-21(25)18-8-4-5-9-20(18)30-22/h1-13H,14H2,(H,27,28)
InChIKeyIIGGZYXONYPFRX-UHFFFAOYSA-N
XLogP6.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.82
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-[(2Z)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 6106414
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
5-bromo-N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4080043
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3613898
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 7332805
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342
N,N'-bis[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6263316
N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 136905655
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3262456
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330906
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 136791215

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (CID 4612158) is N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is O=C(NN=Cc1cc(Br)ccc1OCc1ccccc1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is IIGGZYXONYPFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O2S/c24-17-10-11-19(29-14-15-6-2-1-3-7-15)16(12-17)13-26-27-23(28)22-21(25)18-8-4-5-9-20(18)30-22/h1-13H,14H2,(H,27,28).
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 499.82 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4612158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).