N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C23H16BrN3O4S — CID 126391002

IUPACN-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C\c1ccc(OCc2ccccc2)c(Br)c1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C23H16BrN3O4S/c24-19-10-16(6-8-20(19)31-14-15-4-2-1-3-5-15)13-25-26-23(28)22-12-17-11-18(27(29)30)7-9-21(17)32-22/h1-13H,14H2,(H,26,28)/b25-13-
InChIKeyQCUHDJPYGPRURW-MXAYSNPKSA-N
MW510.37 g/mol
LogP5.91
Rot. Bonds7

About N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126391002) has the molecular formula C23H16BrN3O4S and a molecular weight of 510.37 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID126391002
Molecular FormulaC23H16BrN3O4S
Molecular Weight510.37 g/mol
Exact Mass509.00
IUPAC NameN-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C\c1ccc(OCc2ccccc2)c(Br)c1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C23H16BrN3O4S/c24-19-10-16(6-8-20(19)31-14-15-4-2-1-3-5-15)13-25-26-23(28)22-12-17-11-18(27(29)30)7-9-21(17)32-22/h1-13H,14H2,(H,26,28)/b25-13-
InChIKeyQCUHDJPYGPRURW-MXAYSNPKSA-N
XLogP5.91
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 55.91
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

N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126390618
N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126391366
N-[(Z)-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389064
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389071
N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389210
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3886313
N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6177778
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126391917
N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389509
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4587824
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126388933
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126391002) is N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1ccc(OCc2ccccc2)c(Br)c1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is QCUHDJPYGPRURW-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H16BrN3O4S/c24-19-10-16(6-8-20(19)31-14-15-4-2-1-3-5-15)13-25-26-23(28)22-12-17-11-18(27(29)30)7-9-21(17)32-22/h1-13H,14H2,(H,26,28)/b25-13-.
What are the key properties of N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 510.37 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126391002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).